4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide

C21H25FN4O2 — CID 134312574

IUPAC4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCN1CCc2c(Cc3ccnc(F)c3)cc(C(=O)N[C@H]3CCCC[C@@H]3O)nc21
InChIInChI=1S/C21H25FN4O2/c1-26-9-7-15-14(10-13-6-8-23-19(22)11-13)12-17(24-20(15)26)21(28)25-16-4-2-3-5-18(16)27/h6,8,11-12,16,18,27H,2-5,7,9-10H2,1H3,(H,25,28)/t16-,18-/m0/s1
InChIKeyQKXNXNBIQDXBSD-WMZOPIPTSA-N
MW384.46 g/mol
LogP2.23
Rot. Bonds4

About 4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide

4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 134312574) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID134312574
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCN1CCc2c(Cc3ccnc(F)c3)cc(C(=O)N[C@H]3CCCC[C@@H]3O)nc21
InChIInChI=1S/C21H25FN4O2/c1-26-9-7-15-14(10-13-6-8-23-19(22)11-13)12-17(24-20(15)26)21(28)25-16-4-2-3-5-18(16)27/h6,8,11-12,16,18,27H,2-5,7,9-10H2,1H3,(H,25,28)/t16-,18-/m0/s1
InChIKeyQKXNXNBIQDXBSD-WMZOPIPTSA-N
XLogP2.23
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide (CID 134312574) is 4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide is CN1CCc2c(Cc3ccnc(F)c3)cc(C(=O)N[C@H]3CCCC[C@@H]3O)nc21.
What is the InChIKey of 4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is QKXNXNBIQDXBSD-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-26-9-7-15-14(10-13-6-8-23-19(22)11-13)12-17(24-20(15)26)21(28)25-16-4-2-3-5-18(16)27/h6,8,11-12,16,18,27H,2-5,7,9-10H2,1H3,(H,25,28)/t16-,18-/m0/s1.
What are the key properties of 4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide?
4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 134312574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).