5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzaldehyde;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzoic acid;[5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorophenyl]methanol;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methylbut-2-ene;6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine

C79H78F12N20O5 — CID 158604488

IUPAC5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzaldehyde;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzoic acid;[5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorophenyl]methanol;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methylbut-2-ene;6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine
SMILESCC(C)n1nnnc1-c1cccc(N)n1.CC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C(F)F)cc2F)n1.CC=C(C)C.O=C(O)c1cc(-n2cnc(C3CC3)c2)c(C(F)F)cc1F.O=Cc1cc(-n2cnc(C3CC3)c2)c(C(F)F)cc1F.OCc1cc(-n2cnc(C3CC3)c2)c(C(F)F)cc1F
InChIInChI=1S/C23H21F3N8O.C14H11F3N2O2.C14H13F3N2O.C14H11F3N2O.C9H12N6.C5H10/c1-12(2)34-22(30-31-32-34)17-4-3-5-20(28-17)29-23(35)14-9-19(15(21(25)26)8-16(14)24)33-10-18(27-11-33)13-6-7-13;15-10-3-9(13(16)17)12(4-8(10)14(20)21)19-5-11(18-6-19)7-1-2-7;2*15-11-4-10(14(16)17)13(3-9(11)6-20)19-5-12(18-7-19)8-1-2-8;1-6(2)15-9(12-13-14-15)7-4-3-5-8(10)11-7;1-4-5(2)3/h3-5,8-13,21H,6-7H2,1-2H3,(H,28,29,35);3-7,13H,1-2H2,(H,20,21);3-5,7-8,14,20H,1-2,6H2;3-8,14H,1-2H2;3-6H,1-2H3,(H2,10,11);4H,1-3H3
InChIKeyHWAUQALJZMOXEL-UHFFFAOYSA-N
MW1615.60 g/mol
LogP18.06
Rot. Bonds21

About 5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzaldehyde;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzoic acid;[5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorophenyl]methanol;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methylbut-2-ene;6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine

5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzaldehyde;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzoic acid;[5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorophenyl]methanol;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methylbut-2-ene;6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine (PubChem CID 158604488) has the molecular formula C79H78F12N20O5 and a molecular weight of 1615.60 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzaldehyde;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzoic acid;[5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorophenyl]methanol;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methylbut-2-ene;6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzaldehyde;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzoic acid;[5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorophenyl]methanol;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methylbut-2-ene;6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine
PubChem CID158604488
Molecular FormulaC79H78F12N20O5
Molecular Weight1615.60 g/mol
Exact Mass1614.63
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzaldehyde;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzoic acid;[5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorophenyl]methanol;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methylbut-2-ene;6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine
SMILESCC(C)n1nnnc1-c1cccc(N)n1.CC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C(F)F)cc2F)n1.CC=C(C)C.O=C(O)c1cc(-n2cnc(C3CC3)c2)c(C(F)F)cc1F.O=Cc1cc(-n2cnc(C3CC3)c2)c(C(F)F)cc1F.OCc1cc(-n2cnc(C3CC3)c2)c(C(F)F)cc1F
InChIInChI=1S/C23H21F3N8O.C14H11F3N2O2.C14H13F3N2O.C14H11F3N2O.C9H12N6.C5H10/c1-12(2)34-22(30-31-32-34)17-4-3-5-20(28-17)29-23(35)14-9-19(15(21(25)26)8-16(14)24)33-10-18(27-11-33)13-6-7-13;15-10-3-9(13(16)17)12(4-8(10)14(20)21)19-5-11(18-6-19)7-1-2-7;2*15-11-4-10(14(16)17)13(3-9(11)6-20)19-5-12(18-7-19)8-1-2-8;1-6(2)15-9(12-13-14-15)7-4-3-5-8(10)11-7;1-4-5(2)3/h3-5,8-13,21H,6-7H2,1-2H3,(H,28,29,35);3-7,13H,1-2H2,(H,20,21);3-5,7-8,14,20H,1-2,6H2;3-8,14H,1-2H2;3-6H,1-2H3,(H2,10,11);4H,1-3H3
InChIKeyHWAUQALJZMOXEL-UHFFFAOYSA-N
XLogP18.06
TPSA313.98 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001615.60
LogP ≤ 518.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzaldehyde;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzoic acid;[5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorophenyl]methanol;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methylbut-2-ene;6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine with MolForge

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Related Compounds

US10683279, Example 33a
CID 135376041
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]benzamide
CID 135376044
5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-[2-[2-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-4-pyridinyl]ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide
CID 146387711
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]benzamide;6-morpholin-4-yl-4-(trifluoromethyl)pyridin-2-amine
CID 157170803
3-(4-cyclopropylimidazol-1-yl)-N-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]benzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]benzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
CID 159094586
3-(4-cyclopropylimidazol-1-yl)-N-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-4-methylbenzamide;4-(4-cyclopropylimidazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]benzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-2-pyridinyl]benzamide;3-(4-cyclopropylimidazol-1-yl)-N-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]benzamide
CID 159098286
CID 160155670
CID 160155670
4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 161320042
CID 162167497
CID 162167497
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(5S)-1-[2-[1-[4-fluoro-5-[[6-[1-[2-[1-[4-fluoro-2-methyl-5-[[6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]phenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-2-methylphenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-methylbenzamide
CID 162614447
butanedioic acid;bis(5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-fluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide)
CID 135329840
5-(cyclopropanecarbonylamino)-2-fluoro-4-methylbenzoic acid;5-(cyclopropanecarbonylamino)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;iodide
CID 157310928

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzaldehyde;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzoic acid;[5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorophenyl]methanol;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methylbut-2-ene;6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzaldehyde;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzoic acid;[5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorophenyl]methanol;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methylbut-2-ene;6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine (CID 158604488) is 5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzaldehyde;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzoic acid;[5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorophenyl]methanol;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methylbut-2-ene;6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzaldehyde;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzoic acid;[5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorophenyl]methanol;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methylbut-2-ene;6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzaldehyde;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzoic acid;[5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorophenyl]methanol;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methylbut-2-ene;6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine is CC(C)n1nnnc1-c1cccc(N)n1.CC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C(F)F)cc2F)n1.CC=C(C)C.O=C(O)c1cc(-n2cnc(C3CC3)c2)c(C(F)F)cc1F.O=Cc1cc(-n2cnc(C3CC3)c2)c(C(F)F)cc1F.OCc1cc(-n2cnc(C3CC3)c2)c(C(F)F)cc1F.
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzaldehyde;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzoic acid;[5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorophenyl]methanol;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methylbut-2-ene;6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine?
The InChIKey is HWAUQALJZMOXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O.C14H11F3N2O2.C14H13F3N2O.C14H11F3N2O.C9H12N6.C5H10/c1-12(2)34-22(30-31-32-34)17-4-3-5-20(28-17)29-23(35)14-9-19(15(21(25)26)8-16(14)24)33-10-18(27-11-33)13-6-7-13;15-10-3-9(13(16)17)12(4-8(10)14(20)21)19-5-11(18-6-19)7-1-2-7;2*15-11-4-10(14(16)17)13(3-9(11)6-20)19-5-12(18-7-19)8-1-2-8;1-6(2)15-9(12-13-14-15)7-4-3-5-8(10)11-7;1-4-5(2)3/h3-5,8-13,21H,6-7H2,1-2H3,(H,28,29,35);3-7,13H,1-2H2,(H,20,21);3-5,7-8,14,20H,1-2,6H2;3-8,14H,1-2H2;3-6H,1-2H3,(H2,10,11);4H,1-3H3.
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzaldehyde;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzoic acid;[5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorophenyl]methanol;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methylbut-2-ene;6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine?
5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzaldehyde;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzoic acid;[5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorophenyl]methanol;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methylbut-2-ene;6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine has a molecular weight of 1615.60 g/mol, XLogP of 18.06, 21 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzaldehyde;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorobenzoic acid;[5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluorophenyl]methanol;5-(4-cyclopropylimidazol-1-yl)-4-(difluoromethyl)-2-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methylbut-2-ene;6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine is sourced from PubChem (CID 158604488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).