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

C20H23FN4O2 — CID 126674048

IUPAC4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(1-methylpyrazol-4-yl)methyl]indole-3-carboxamide
SMILESCn1cc(Cn2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c3c(F)cccc32)cn1
InChIInChI=1S/C20H23FN4O2/c1-24-10-13(9-22-24)11-25-12-14(19-15(21)5-4-7-17(19)25)20(27)23-16-6-2-3-8-18(16)26/h4-5,7,9-10,12,16,18,26H,2-3,6,8,11H2,1H3,(H,23,27)/t16-,18-/m0/s1
InChIKeyYKLIIJCLAQNCKU-WMZOPIPTSA-N
MW370.43 g/mol
LogP2.60
Rot. Bonds4

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

4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(1-methylpyrazol-4-yl)methyl]indole-3-carboxamide (PubChem CID 126674048) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(1-methylpyrazol-4-yl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(1-methylpyrazol-4-yl)methyl]indole-3-carboxamide
PubChem CID126674048
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(1-methylpyrazol-4-yl)methyl]indole-3-carboxamide
SMILESCn1cc(Cn2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c3c(F)cccc32)cn1
InChIInChI=1S/C20H23FN4O2/c1-24-10-13(9-22-24)11-25-12-14(19-15(21)5-4-7-17(19)25)20(27)23-16-6-2-3-8-18(16)26/h4-5,7,9-10,12,16,18,26H,2-3,6,8,11H2,1H3,(H,23,27)/t16-,18-/m0/s1
InChIKeyYKLIIJCLAQNCKU-WMZOPIPTSA-N
XLogP2.60
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(1-methylpyrazol-4-yl)methyl]indole-3-carboxamide?
The IUPAC name of 4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(1-methylpyrazol-4-yl)methyl]indole-3-carboxamide (CID 126674048) is 4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(1-methylpyrazol-4-yl)methyl]indole-3-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(1-methylpyrazol-4-yl)methyl]indole-3-carboxamide?
The canonical SMILES for 4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(1-methylpyrazol-4-yl)methyl]indole-3-carboxamide is Cn1cc(Cn2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c3c(F)cccc32)cn1.
What is the InChIKey of 4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(1-methylpyrazol-4-yl)methyl]indole-3-carboxamide?
The InChIKey is YKLIIJCLAQNCKU-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-24-10-13(9-22-24)11-25-12-14(19-15(21)5-4-7-17(19)25)20(27)23-16-6-2-3-8-18(16)26/h4-5,7,9-10,12,16,18,26H,2-3,6,8,11H2,1H3,(H,23,27)/t16-,18-/m0/s1.
What are the key properties of 4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(1-methylpyrazol-4-yl)methyl]indole-3-carboxamide?
4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(1-methylpyrazol-4-yl)methyl]indole-3-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 2.60, 4 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]-1-[(1-methylpyrazol-4-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 126674048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).