N-[(1S,3S)-3-hydroxy-3-[[6-(trifluoromethyl)indazol-2-yl]methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide

C29H27F3N6O2 — CID 57411730

IUPACN-[(1S,3S)-3-hydroxy-3-[[6-(trifluoromethyl)indazol-2-yl]methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](O)(Cn5cc6ccc(C(F)(F)F)cc6n5)C4)cc23)ccn1
InChIInChI=1S/C29H27F3N6O2/c1-17-11-18(8-10-33-17)26-23-12-19(5-7-24(23)35-36-26)27(39)34-22-3-2-9-28(40,14-22)16-38-15-20-4-6-21(29(30,31)32)13-25(20)37-38/h4-8,10-13,15,22,40H,2-3,9,14,16H2,1H3,(H,34,39)(H,35,36)/t22-,28-/m0/s1
InChIKeyWBILYSUQQIQOOE-DWACAAAGSA-N
MW548.57 g/mol
LogP5.41
Rot. Bonds5

About N-[(1S,3S)-3-hydroxy-3-[[6-(trifluoromethyl)indazol-2-yl]methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide

N-[(1S,3S)-3-hydroxy-3-[[6-(trifluoromethyl)indazol-2-yl]methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 57411730) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is N-[(1S,3S)-3-hydroxy-3-[[6-(trifluoromethyl)indazol-2-yl]methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-hydroxy-3-[[6-(trifluoromethyl)indazol-2-yl]methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID57411730
Molecular FormulaC29H27F3N6O2
Molecular Weight548.57 g/mol
Exact Mass548.21
IUPAC NameN-[(1S,3S)-3-hydroxy-3-[[6-(trifluoromethyl)indazol-2-yl]methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](O)(Cn5cc6ccc(C(F)(F)F)cc6n5)C4)cc23)ccn1
InChIInChI=1S/C29H27F3N6O2/c1-17-11-18(8-10-33-17)26-23-12-19(5-7-24(23)35-36-26)27(39)34-22-3-2-9-28(40,14-22)16-38-15-20-4-6-21(29(30,31)32)13-25(20)37-38/h4-8,10-13,15,22,40H,2-3,9,14,16H2,1H3,(H,34,39)(H,35,36)/t22-,28-/m0/s1
InChIKeyWBILYSUQQIQOOE-DWACAAAGSA-N
XLogP5.41
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-hydroxy-3-[[6-(trifluoromethyl)indazol-2-yl]methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(1S,3S)-3-hydroxy-3-[[6-(trifluoromethyl)indazol-2-yl]methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 57411730) is N-[(1S,3S)-3-hydroxy-3-[[6-(trifluoromethyl)indazol-2-yl]methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(1S,3S)-3-hydroxy-3-[[6-(trifluoromethyl)indazol-2-yl]methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(1S,3S)-3-hydroxy-3-[[6-(trifluoromethyl)indazol-2-yl]methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H]4CCC[C@@](O)(Cn5cc6ccc(C(F)(F)F)cc6n5)C4)cc23)ccn1.
What is the InChIKey of N-[(1S,3S)-3-hydroxy-3-[[6-(trifluoromethyl)indazol-2-yl]methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is WBILYSUQQIQOOE-DWACAAAGSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c1-17-11-18(8-10-33-17)26-23-12-19(5-7-24(23)35-36-26)27(39)34-22-3-2-9-28(40,14-22)16-38-15-20-4-6-21(29(30,31)32)13-25(20)37-38/h4-8,10-13,15,22,40H,2-3,9,14,16H2,1H3,(H,34,39)(H,35,36)/t22-,28-/m0/s1.
What are the key properties of N-[(1S,3S)-3-hydroxy-3-[[6-(trifluoromethyl)indazol-2-yl]methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(1S,3S)-3-hydroxy-3-[[6-(trifluoromethyl)indazol-2-yl]methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 548.57 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-hydroxy-3-[[6-(trifluoromethyl)indazol-2-yl]methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 57411730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).