5-[2-[1-[[2-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C30H26F5N5O3 — CID 78023790

IUPAC5-[2-[1-[[2-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(O)CCC3)ccc1F
InChIInChI=1S/C30H26F5N5O3/c31-17-9-15(10-18(32)13-17)11-23(26-19(4-2-8-37-26)16-6-7-22(33)21(12-16)30(36)43)38-25(42)14-40-28-20(3-1-5-24(28)41)27(39-40)29(34)35/h2,4,6-10,12-13,23-24,29,41H,1,3,5,11,14H2,(H2,36,43)(H,38,42)
InChIKeyZTVPDJSJACNGHS-UHFFFAOYSA-N
MW599.56 g/mol
LogP4.87
Rot. Bonds9

About 5-[2-[1-[[2-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[1-[[2-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 78023790) has the molecular formula C30H26F5N5O3 and a molecular weight of 599.56 g/mol. Its IUPAC name is 5-[2-[1-[[2-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[1-[[2-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID78023790
Molecular FormulaC30H26F5N5O3
Molecular Weight599.56 g/mol
Exact Mass599.20
IUPAC Name5-[2-[1-[[2-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(O)CCC3)ccc1F
InChIInChI=1S/C30H26F5N5O3/c31-17-9-15(10-18(32)13-17)11-23(26-19(4-2-8-37-26)16-6-7-22(33)21(12-16)30(36)43)38-25(42)14-40-28-20(3-1-5-24(28)41)27(39-40)29(34)35/h2,4,6-10,12-13,23-24,29,41H,1,3,5,11,14H2,(H2,36,43)(H,38,42)
InChIKeyZTVPDJSJACNGHS-UHFFFAOYSA-N
XLogP4.87
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.56
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[2-[1-[[2-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Related Compounds

(R)-1-(4-fluorobenzyl)-N-(3-((S)-1-hydroxyethyl)phenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 91864709
WT IDH1 Inhibitor 2
CID 134693801
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11330529
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-4-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11387511
1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-hydroxy-1-(pyridin-2-yl)propyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356067
1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-hydroxy-1-(pyridin-2-yl)propyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665639
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-5-fluoropyridine-2-carboxamide
CID 73438246
N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-5-fluoropyridine-2-carboxamide
CID 73438301
N-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide
CID 146598926
US8785489, 4-{[({4-[1-(4-fluoro-3-methylbenzyl)-1H-pyrazol-4-yl]pyridin-2-yl}carbonyl)amino]methyl}benzoic acid
CID 86766618
N-[6-(1,2-dihydroxyethyl)-2-phenylpyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118411509
US10308634, Example 1
CID 121364954

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[[2-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[1-[[2-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 78023790) is 5-[2-[1-[[2-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[1-[[2-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[1-[[2-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(O)CCC3)ccc1F.
What is the InChIKey of 5-[2-[1-[[2-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is ZTVPDJSJACNGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5N5O3/c31-17-9-15(10-18(32)13-17)11-23(26-19(4-2-8-37-26)16-6-7-22(33)21(12-16)30(36)43)38-25(42)14-40-28-20(3-1-5-24(28)41)27(39-40)29(34)35/h2,4,6-10,12-13,23-24,29,41H,1,3,5,11,14H2,(H2,36,43)(H,38,42).
What are the key properties of 5-[2-[1-[[2-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[1-[[2-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 599.56 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-[[2-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 78023790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).