N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide

C32H25Cl2F5N4O4 — CID 169264906

IUPACN-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cccc(F)c2)c2cc(C(C)(C)O)c(F)c(-c3ccc(F)c(Cl)c3Cl)n2)cc2cn(C(F)F)nc12
InChIInChI=1S/C32H25Cl2F5N4O4/c1-31(2,45)20-12-23(41-28(26(20)37)19-7-8-21(36)25(34)24(19)33)32(46,17-5-4-6-18(35)11-17)14-40-29(44)15-9-16-13-43(30(38)39)42-27(16)22(10-15)47-3/h4-13,30,45-46H,14H2,1-3H3,(H,40,44)/t32-/m1/s1
InChIKeyKASNDMMFXGZVMU-JGCGQSQUSA-N
MW695.47 g/mol
LogP7.12
Rot. Bonds9

About N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide

N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide (PubChem CID 169264906) has the molecular formula C32H25Cl2F5N4O4 and a molecular weight of 695.47 g/mol. Its IUPAC name is N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide
PubChem CID169264906
Molecular FormulaC32H25Cl2F5N4O4
Molecular Weight695.47 g/mol
Exact Mass694.12
IUPAC NameN-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cccc(F)c2)c2cc(C(C)(C)O)c(F)c(-c3ccc(F)c(Cl)c3Cl)n2)cc2cn(C(F)F)nc12
InChIInChI=1S/C32H25Cl2F5N4O4/c1-31(2,45)20-12-23(41-28(26(20)37)19-7-8-21(36)25(34)24(19)33)32(46,17-5-4-6-18(35)11-17)14-40-29(44)15-9-16-13-43(30(38)39)42-27(16)22(10-15)47-3/h4-13,30,45-46H,14H2,1-3H3,(H,40,44)/t32-/m1/s1
InChIKeyKASNDMMFXGZVMU-JGCGQSQUSA-N
XLogP7.12
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.47
LogP ≤ 57.12
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-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide (CID 169264906) is N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide is COc1cc(C(=O)NC[C@@](O)(c2cccc(F)c2)c2cc(C(C)(C)O)c(F)c(-c3ccc(F)c(Cl)c3Cl)n2)cc2cn(C(F)F)nc12.
What is the InChIKey of N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide?
The InChIKey is KASNDMMFXGZVMU-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H25Cl2F5N4O4/c1-31(2,45)20-12-23(41-28(26(20)37)19-7-8-21(36)25(34)24(19)33)32(46,17-5-4-6-18(35)11-17)14-40-29(44)15-9-16-13-43(30(38)39)42-27(16)22(10-15)47-3/h4-13,30,45-46H,14H2,1-3H3,(H,40,44)/t32-/m1/s1.
What are the key properties of N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide?
N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide has a molecular weight of 695.47 g/mol, XLogP of 7.12, 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-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide is sourced from PubChem (CID 169264906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).