N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide

C29H28F4N4O4 — CID 170379688

IUPACN-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C2CC2)cc2cn(C(F)F)nc12
InChIInChI=1S/C29H28F4N4O4/c1-28(2,39)20-12-22(35-25(23(20)31)15-4-8-19(30)9-5-15)29(40,18-6-7-18)14-34-26(38)16-10-17-13-37(27(32)33)36-24(17)21(11-16)41-3/h4-5,8-13,18,27,39-40H,6-7,14H2,1-3H3,(H,34,38)/t29-/m1/s1
InChIKeyHUZIGEGUOXEDRI-GDLZYMKVSA-N
MW572.56 g/mol
LogP5.04
Rot. Bonds9

About N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide

N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide (PubChem CID 170379688) has the molecular formula C29H28F4N4O4 and a molecular weight of 572.56 g/mol. Its IUPAC name is N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide
PubChem CID170379688
Molecular FormulaC29H28F4N4O4
Molecular Weight572.56 g/mol
Exact Mass572.20
IUPAC NameN-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C2CC2)cc2cn(C(F)F)nc12
InChIInChI=1S/C29H28F4N4O4/c1-28(2,39)20-12-22(35-25(23(20)31)15-4-8-19(30)9-5-15)29(40,18-6-7-18)14-34-26(38)16-10-17-13-37(27(32)33)36-24(17)21(11-16)41-3/h4-5,8-13,18,27,39-40H,6-7,14H2,1-3H3,(H,34,38)/t29-/m1/s1
InChIKeyHUZIGEGUOXEDRI-GDLZYMKVSA-N
XLogP5.04
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.56
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(3-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxy-3-methylcinnoline-6-carboxamide
CID 156896204
3-cyclopropyl-N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxybutan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxycinnoline-6-carboxamide
CID 156896001
N-[3,3-difluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-8-methoxy-3-methylcinnoline-6-carboxamide
CID 166807720
3-cyclopropyl-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxycinnoline-6-carboxamide
CID 168823566
N-[(2S)-2-[4-(2-amino-1,1-difluoro-2-oxoethyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide
CID 170380458
2-[6-(2-amino-1-cyclopropyl-2,2-dideuterio-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
CID 166519722
N-[(2S)-2-[(3R)-3-[amino-[(Z)-2-aminoethenyl]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-methoxy-2-methylindazole-5-carboxamide
CID 167024177
N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
CID 170381226
N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-methoxy-1,3-benzoxazole-6-carboxamide
CID 166688108
N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(difluoromethyl)-8-methoxyquinoline-6-carboxamide
CID 168823493
8-methoxy-3-methyl-N-[3,3,3-trifluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-phenyl-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide
CID 168861256
N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide
CID 166680706

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide (CID 170379688) is N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C2CC2)cc2cn(C(F)F)nc12.
What is the InChIKey of N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide?
The InChIKey is HUZIGEGUOXEDRI-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H28F4N4O4/c1-28(2,39)20-12-22(35-25(23(20)31)15-4-8-19(30)9-5-15)29(40,18-6-7-18)14-34-26(38)16-10-17-13-37(27(32)33)36-24(17)21(11-16)41-3/h4-5,8-13,18,27,39-40H,6-7,14H2,1-3H3,(H,34,38)/t29-/m1/s1.
What are the key properties of N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide?
N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide has a molecular weight of 572.56 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide is sourced from PubChem (CID 170379688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).