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

C21H20F3N3O2 — CID 135312875

IUPAC1-[(2,3-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccnc(F)c2F)c2cccc(F)c12
InChIInChI=1S/C21H20F3N3O2/c22-14-4-3-6-16-18(14)13(21(29)26-15-5-1-2-7-17(15)28)11-27(16)10-12-8-9-25-20(24)19(12)23/h3-4,6,8-9,11,15,17,28H,1-2,5,7,10H2,(H,26,29)/t15-,17-/m0/s1
InChIKeyZBTHEESTJGTHOH-RDJZCZTQSA-N
MW403.40 g/mol
LogP3.54
Rot. Bonds4

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

1-[(2,3-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide (PubChem CID 135312875) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-[(2,3-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[(2,3-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
PubChem CID135312875
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name1-[(2,3-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccnc(F)c2F)c2cccc(F)c12
InChIInChI=1S/C21H20F3N3O2/c22-14-4-3-6-16-18(14)13(21(29)26-15-5-1-2-7-17(15)28)11-27(16)10-12-8-9-25-20(24)19(12)23/h3-4,6,8-9,11,15,17,28H,1-2,5,7,10H2,(H,26,29)/t15-,17-/m0/s1
InChIKeyZBTHEESTJGTHOH-RDJZCZTQSA-N
XLogP3.54
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(2,5-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
CID 135312869
1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
CID 135312988
4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(1-methylindazol-3-yl)methyl]indole-3-carboxamide
CID 138644469
4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
CID 121482836
1-[(2,3-difluorophenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-7-methoxypyrrolo[3,2-b]pyridine-3-carboxamide
CID 138672994
1-benzyl-N-cyclohexyl-4-fluoroindole-3-carboxamide
CID 123211573
4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide
CID 135312825
4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride
CID 135312824
4-fluoro-N-(3-fluoropiperidin-4-yl)-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride
CID 126674049
4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride
CID 126674105
N-cycloheptyl-4-fluoro-1-[[4-(methylcarbamoyl)phenyl]methyl]indole-3-carboxamide
CID 121482780
N-cyclohexyl-4-fluoro-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
CID 123838231

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide?
The IUPAC name of 1-[(2,3-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide (CID 135312875) is 1-[(2,3-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide.
What is the SMILES notation for 1-[(2,3-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide?
The canonical SMILES for 1-[(2,3-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccnc(F)c2F)c2cccc(F)c12.
What is the InChIKey of 1-[(2,3-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide?
The InChIKey is ZBTHEESTJGTHOH-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-14-4-3-6-16-18(14)13(21(29)26-15-5-1-2-7-17(15)28)11-27(16)10-12-8-9-25-20(24)19(12)23/h3-4,6,8-9,11,15,17,28H,1-2,5,7,10H2,(H,26,29)/t15-,17-/m0/s1.
What are the key properties of 1-[(2,3-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide?
1-[(2,3-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide has a molecular weight of 403.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide is sourced from PubChem (CID 135312875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).