N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide

C34H29ClF4N4O4 — CID 169264921

IUPACN-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc(C(C)(C)O)c(F)c(-c3ccc(F)c(Cl)c3F)n2)cc2cn(C3(F)CC3)nc12
InChIInChI=1S/C34H29ClF4N4O4/c1-32(2,45)22-15-25(41-30(28(22)38)21-9-10-23(36)26(35)27(21)37)34(46,20-7-5-4-6-8-20)17-40-31(44)18-13-19-16-43(33(39)11-12-33)42-29(19)24(14-18)47-3/h4-10,13-16,45-46H,11-12,17H2,1-3H3,(H,40,44)/t34-/m1/s1
InChIKeyVAHDOPZZXIYCOT-UUWRZZSWSA-N
MW669.08 g/mol
LogP6.49
Rot. Bonds9

About N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide

N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide (PubChem CID 169264921) has the molecular formula C34H29ClF4N4O4 and a molecular weight of 669.08 g/mol. Its IUPAC name is N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide
PubChem CID169264921
Molecular FormulaC34H29ClF4N4O4
Molecular Weight669.08 g/mol
Exact Mass668.18
IUPAC NameN-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc(C(C)(C)O)c(F)c(-c3ccc(F)c(Cl)c3F)n2)cc2cn(C3(F)CC3)nc12
InChIInChI=1S/C34H29ClF4N4O4/c1-32(2,45)22-15-25(41-30(28(22)38)21-9-10-23(36)26(35)27(21)37)34(46,20-7-5-4-6-8-20)17-40-31(44)18-13-19-16-43(33(39)11-12-33)42-29(19)24(14-18)47-3/h4-10,13-16,45-46H,11-12,17H2,1-3H3,(H,40,44)/t34-/m1/s1
InChIKeyVAHDOPZZXIYCOT-UUWRZZSWSA-N
XLogP6.49
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.08
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide (CID 169264921) is N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide is COc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc(C(C)(C)O)c(F)c(-c3ccc(F)c(Cl)c3F)n2)cc2cn(C3(F)CC3)nc12.
What is the InChIKey of N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide?
The InChIKey is VAHDOPZZXIYCOT-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H29ClF4N4O4/c1-32(2,45)22-15-25(41-30(28(22)38)21-9-10-23(36)26(35)27(21)37)34(46,20-7-5-4-6-8-20)17-40-31(44)18-13-19-16-43(33(39)11-12-33)42-29(19)24(14-18)47-3/h4-10,13-16,45-46H,11-12,17H2,1-3H3,(H,40,44)/t34-/m1/s1.
What are the key properties of N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide?
N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide has a molecular weight of 669.08 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide is sourced from PubChem (CID 169264921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).