4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide

C27H29FN4O2 — CID 121482851

IUPAC4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
SMILESCc1ccc(F)c2c(C(=O)N[C@H]3CCCC[C@@H]3O)cn(Cc3ccc(-c4cnn(C)c4)cc3)c12
InChIInChI=1S/C27H29FN4O2/c1-17-7-12-22(28)25-21(27(34)30-23-5-3-4-6-24(23)33)16-32(26(17)25)14-18-8-10-19(11-9-18)20-13-29-31(2)15-20/h7-13,15-16,23-24,33H,3-6,14H2,1-2H3,(H,30,34)/t23-,24-/m0/s1
InChIKeyLKUKJSUYDIUXRP-ZEQRLZLVSA-N
MW460.55 g/mol
LogP4.57
Rot. Bonds5

About 4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide

4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide (PubChem CID 121482851) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
PubChem CID121482851
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
SMILESCc1ccc(F)c2c(C(=O)N[C@H]3CCCC[C@@H]3O)cn(Cc3ccc(-c4cnn(C)c4)cc3)c12
InChIInChI=1S/C27H29FN4O2/c1-17-7-12-22(28)25-21(27(34)30-23-5-3-4-6-24(23)33)16-32(26(17)25)14-18-8-10-19(11-9-18)20-13-29-31(2)15-20/h7-13,15-16,23-24,33H,3-6,14H2,1-2H3,(H,30,34)/t23-,24-/m0/s1
InChIKeyLKUKJSUYDIUXRP-ZEQRLZLVSA-N
XLogP4.57
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
CID 121482836
N-cyclohexyl-4-fluoro-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
CID 123838231
N-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-oxo-1,6-naphthyridine-8-carboxamide
CID 162772225
4,7-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]indole-3-carboxamide
CID 122413548
N-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide
CID 155133238
N-[(1S,2S)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide
CID 155125003
5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 155106723
N-[(1S,2S)-2-hydroxycyclohexyl]-5,6-dimethyl-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide
CID 129017580
4,5-difluoro-N-(2-hydroxycyclohexyl)-1-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]indole-3-carboxamide
CID 123833679
1-[(5-chloro-2-pyridinyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-7-methylpyrrolo[3,2-b]pyridine-3-carboxamide
CID 138672333
5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-4-oxofuro[3,2-c]pyridine-7-carboxamide
CID 162772141
4-fluoro-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
CID 140797941

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide?
The IUPAC name of 4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide (CID 121482851) is 4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide?
The canonical SMILES for 4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide is Cc1ccc(F)c2c(C(=O)N[C@H]3CCCC[C@@H]3O)cn(Cc3ccc(-c4cnn(C)c4)cc3)c12.
What is the InChIKey of 4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide?
The InChIKey is LKUKJSUYDIUXRP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-17-7-12-22(28)25-21(27(34)30-23-5-3-4-6-24(23)33)16-32(26(17)25)14-18-8-10-19(11-9-18)20-13-29-31(2)15-20/h7-13,15-16,23-24,33H,3-6,14H2,1-2H3,(H,30,34)/t23-,24-/m0/s1.
What are the key properties of 4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide?
4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide has a molecular weight of 460.55 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide is sourced from PubChem (CID 121482851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).