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7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide

C22H24FN3O2 — CID 134312578

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide
SMILESCn1ccc2nc(C(=O)N[C@H]3CCCC[C@@H]3O)cc(Cc3ccc(F)cc3)c21
InChIInChI=1S/C22H24FN3O2/c1-26-11-10-18-21(26)15(12-14-6-8-16(23)9-7-14)13-19(24-18)22(28)25-17-4-2-3-5-20(17)27/h6-11,13,17,20,27H,2-5,12H2,1H3,(H,25,28)/t17-,20-/m0/s1
InChIKeyHMCNKJBJCLDZRV-PXNSSMCTSA-N
MW381.45 g/mol
LogP3.34
Rot. Bonds4

About 7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide

7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide (PubChem CID 134312578) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide
PubChem CID134312578
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide
SMILESCn1ccc2nc(C(=O)N[C@H]3CCCC[C@@H]3O)cc(Cc3ccc(F)cc3)c21
InChIInChI=1S/C22H24FN3O2/c1-26-11-10-18-21(26)15(12-14-6-8-16(23)9-7-14)13-19(24-18)22(28)25-17-4-2-3-5-20(17)27/h6-11,13,17,20,27H,2-5,12H2,1H3,(H,25,28)/t17-,20-/m0/s1
InChIKeyHMCNKJBJCLDZRV-PXNSSMCTSA-N
XLogP3.34
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide (CID 134312578) is 7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide is Cn1ccc2nc(C(=O)N[C@H]3CCCC[C@@H]3O)cc(Cc3ccc(F)cc3)c21.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide?
The InChIKey is HMCNKJBJCLDZRV-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-26-11-10-18-21(26)15(12-14-6-8-16(23)9-7-14)13-19(24-18)22(28)25-17-4-2-3-5-20(17)27/h6-11,13,17,20,27H,2-5,12H2,1H3,(H,25,28)/t17-,20-/m0/s1.
What are the key properties of 7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide?
7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide has a molecular weight of 381.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide is sourced from PubChem (CID 134312578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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