3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indazole-6-carboxamide

C28H19ClF4N4O2 — CID 134522110

IUPAC3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indazole-6-carboxamide
SMILESO=C(N[C@H](CO)c1ccc(C(F)(F)F)nc1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C28H19ClF4N4O2/c29-22-4-2-1-3-20(22)26-21-11-5-16(13-24(21)37(36-26)19-9-7-18(30)8-10-19)27(39)35-23(15-38)17-6-12-25(34-14-17)28(31,32)33/h1-14,23,38H,15H2,(H,35,39)/t23-/m1/s1
InChIKeyNXLFGBLFRUYQHC-HSZRJFAPSA-N
MW554.93 g/mol
LogP6.36
Rot. Bonds6

About 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indazole-6-carboxamide

3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indazole-6-carboxamide (PubChem CID 134522110) has the molecular formula C28H19ClF4N4O2 and a molecular weight of 554.93 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indazole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indazole-6-carboxamide
PubChem CID134522110
Molecular FormulaC28H19ClF4N4O2
Molecular Weight554.93 g/mol
Exact Mass554.11
IUPAC Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indazole-6-carboxamide
SMILESO=C(N[C@H](CO)c1ccc(C(F)(F)F)nc1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C28H19ClF4N4O2/c29-22-4-2-1-3-20(22)26-21-11-5-16(13-24(21)37(36-26)19-9-7-18(30)8-10-19)27(39)35-23(15-38)17-6-12-25(34-14-17)28(31,32)33/h1-14,23,38H,15H2,(H,35,39)/t23-/m1/s1
InChIKeyNXLFGBLFRUYQHC-HSZRJFAPSA-N
XLogP6.36
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.93
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127045933
N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127046246
N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127046871
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127047019
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 127047027
US10196354, Example 22H
CID 73295929
1-[2-[[2-[3-(3-chloro-4-pyridinyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299611
US10947222, Example 5
CID 134521978
US11104690, Example 86
CID 134522043
US11104690, Example 107
CID 134522056
US11104690, Example 32
CID 134522066
US11104690, Example 47
CID 134522109

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indazole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indazole-6-carboxamide (CID 134522110) is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indazole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indazole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indazole-6-carboxamide is O=C(N[C@H](CO)c1ccc(C(F)(F)F)nc1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indazole-6-carboxamide?
The InChIKey is NXLFGBLFRUYQHC-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H19ClF4N4O2/c29-22-4-2-1-3-20(22)26-21-11-5-16(13-24(21)37(36-26)19-9-7-18(30)8-10-19)27(39)35-23(15-38)17-6-12-25(34-14-17)28(31,32)33/h1-14,23,38H,15H2,(H,35,39)/t23-/m1/s1.
What are the key properties of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indazole-6-carboxamide?
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indazole-6-carboxamide has a molecular weight of 554.93 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]indazole-6-carboxamide is sourced from PubChem (CID 134522110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).