5-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carbonyl azide

C49H50F4N14O4 — CID 158847469

IUPAC5-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carbonyl azide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1C(=O)N=[N+]=[N-].Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1CC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C27H29F3N6O2.C22H21FN8O2/c1-15(2)36-14-31-34-25(36)22-5-4-6-23(32-22)33-26(38)20-12-18(16(3)9-21(20)28)19-10-17(19)11-24(37)35-8-7-27(29,30)13-35;1-11(2)31-10-25-28-20(31)18-5-4-6-19(26-18)27-21(32)16-8-13(12(3)7-17(16)23)14-9-15(14)22(33)29-30-24/h4-6,9,12,14-15,17,19H,7-8,10-11,13H2,1-3H3,(H,32,33,38);4-8,10-11,14-15H,9H2,1-3H3,(H,26,27,32)
InChIKeyIZACHGLQFTXDNP-UHFFFAOYSA-N
MW975.02 g/mol
LogP9.54
Rot. Bonds13

About 5-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carbonyl azide

5-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carbonyl azide (PubChem CID 158847469) has the molecular formula C49H50F4N14O4 and a molecular weight of 975.02 g/mol. Its IUPAC name is 5-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carbonyl azide.

Molecular Properties

Compound Name5-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carbonyl azide
PubChem CID158847469
Molecular FormulaC49H50F4N14O4
Molecular Weight975.02 g/mol
Exact Mass974.41
IUPAC Name5-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carbonyl azide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1C(=O)N=[N+]=[N-].Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1CC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C27H29F3N6O2.C22H21FN8O2/c1-15(2)36-14-31-34-25(36)22-5-4-6-23(32-22)33-26(38)20-12-18(16(3)9-21(20)28)19-10-17(19)11-24(37)35-8-7-27(29,30)13-35;1-11(2)31-10-25-28-20(31)18-5-4-6-19(26-18)27-21(32)16-8-13(12(3)7-17(16)23)14-9-15(14)22(33)29-30-24/h4-6,9,12,14-15,17,19H,7-8,10-11,13H2,1-3H3,(H,32,33,38);4-8,10-11,14-15H,9H2,1-3H3,(H,26,27,32)
InChIKeyIZACHGLQFTXDNP-UHFFFAOYSA-N
XLogP9.54
TPSA231.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.02
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 5-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carbonyl azide with MolForge

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Related Compounds

3-(2-(Cyclopropanecarboxamido)imidazo[1,2-b]pyridazin-6-yl)-N-(3-((4-ethylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-4-methylbenzamide
CID 153583901
4-[8-amino-3-[(1R,3S)-3-(2-methyltetrazol-5-yl)cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 137648135
N-(6-(1-(1-(2-aminoacetyl)piperidin-4-yl)-2-cyclopropyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 90246264
N-(6-(4-(4-Fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2,4-dimethyl-5-(pyridin-3-yl)benzamide
CID 118538663
N-(6-(2-cyclopropyl-4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 118538730
N-(6-(1-Cyclopropyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo [1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 118538970
N-(6-(4-(4-Fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-methyl-3-(pyridin-3-yl)benzamide
CID 118539001
N-(6-(1-(1-(2-cyanoethyl)piperidin-4-yl)-2-cyclopropyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 136214281
USRE48711, Example 224
CID 58102973
USRE48711, Example 179
CID 66851969
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 90283233
N-[1-(4-fluorophenyl)-3-pyrimidin-2-yl-1H-pyrazol-5-yl]-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392830

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carbonyl azide?
The IUPAC name of 5-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carbonyl azide (CID 158847469) is 5-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carbonyl azide.
What is the SMILES notation for 5-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carbonyl azide?
The canonical SMILES for 5-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carbonyl azide is Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1C(=O)N=[N+]=[N-].Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1CC(=O)N1CCC(F)(F)C1.
What is the InChIKey of 5-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carbonyl azide?
The InChIKey is IZACHGLQFTXDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2.C22H21FN8O2/c1-15(2)36-14-31-34-25(36)22-5-4-6-23(32-22)33-26(38)20-12-18(16(3)9-21(20)28)19-10-17(19)11-24(37)35-8-7-27(29,30)13-35;1-11(2)31-10-25-28-20(31)18-5-4-6-19(26-18)27-21(32)16-8-13(12(3)7-17(16)23)14-9-15(14)22(33)29-30-24/h4-6,9,12,14-15,17,19H,7-8,10-11,13H2,1-3H3,(H,32,33,38);4-8,10-11,14-15H,9H2,1-3H3,(H,26,27,32).
What are the key properties of 5-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carbonyl azide?
5-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carbonyl azide has a molecular weight of 975.02 g/mol, XLogP of 9.54, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carbonyl azide is sourced from PubChem (CID 158847469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).