N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide

C34H31ClF3N5O4 — CID 170380069

IUPACN-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide
SMILESNC(=O)C1(c2cc([C@@](O)(CNC(=O)c3cc(OC4CC4)c4nn(C5CC5)cc4c3)C3CC3)nc(-c3cc(Cl)c(F)cc3F)c2F)CC1
InChIInChI=1S/C34H31ClF3N5O4/c35-23-11-21(24(36)13-25(23)37)30-28(38)22(33(7-8-33)32(39)45)12-27(41-30)34(46,18-1-2-18)15-40-31(44)16-9-17-14-43(19-3-4-19)42-29(17)26(10-16)47-20-5-6-20/h9-14,18-20,46H,1-8,15H2,(H2,39,45)(H,40,44)/t34-/m1/s1
InChIKeyKGOAAQAXSIQRJX-UUWRZZSWSA-N
MW666.10 g/mol
LogP5.59
Rot. Bonds11

About N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide

N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide (PubChem CID 170380069) has the molecular formula C34H31ClF3N5O4 and a molecular weight of 666.10 g/mol. Its IUPAC name is N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide
PubChem CID170380069
Molecular FormulaC34H31ClF3N5O4
Molecular Weight666.10 g/mol
Exact Mass665.20
IUPAC NameN-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide
SMILESNC(=O)C1(c2cc([C@@](O)(CNC(=O)c3cc(OC4CC4)c4nn(C5CC5)cc4c3)C3CC3)nc(-c3cc(Cl)c(F)cc3F)c2F)CC1
InChIInChI=1S/C34H31ClF3N5O4/c35-23-11-21(24(36)13-25(23)37)30-28(38)22(33(7-8-33)32(39)45)12-27(41-30)34(46,18-1-2-18)15-40-31(44)16-9-17-14-43(19-3-4-19)42-29(17)26(10-16)47-20-5-6-20/h9-14,18-20,46H,1-8,15H2,(H2,39,45)(H,40,44)/t34-/m1/s1
InChIKeyKGOAAQAXSIQRJX-UUWRZZSWSA-N
XLogP5.59
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.10
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide
CID 170405725
N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
CID 170367601
N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carboxamide
CID 170405765
N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide
CID 170380229
(3R)-7-(5-chloro-2-fluoro-3-methylphenyl)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 170406084
(3R)-7-(3-chloro-2,4-difluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-cyclopropyl-7-[(2R)-2-hydroxypropoxy]indazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 170405994
N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
CID 170378276
(3R)-5-[(1S)-1-cyclopropyl-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-7-(4-fluoro-2-methoxyphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 170406252
(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1R)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxy-1-(2H-triazol-4-yl)ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 170407171
N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
CID 170408807
(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxy-1-(1-methylimidazol-2-yl)ethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 170408509
(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[1-(5-chlorothiophen-2-yl)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 170408567

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide (CID 170380069) is N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide is NC(=O)C1(c2cc([C@@](O)(CNC(=O)c3cc(OC4CC4)c4nn(C5CC5)cc4c3)C3CC3)nc(-c3cc(Cl)c(F)cc3F)c2F)CC1.
What is the InChIKey of N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide?
The InChIKey is KGOAAQAXSIQRJX-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H31ClF3N5O4/c35-23-11-21(24(36)13-25(23)37)30-28(38)22(33(7-8-33)32(39)45)12-27(41-30)34(46,18-1-2-18)15-40-31(44)16-9-17-14-43(19-3-4-19)42-29(17)26(10-16)47-20-5-6-20/h9-14,18-20,46H,1-8,15H2,(H2,39,45)(H,40,44)/t34-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide?
N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide has a molecular weight of 666.10 g/mol, XLogP of 5.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide is sourced from PubChem (CID 170380069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).