5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-N-methylpyridine-2-carboxamide

C21H22F2N4O — CID 118059761

IUPAC5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2cnc3ccn(CC4CCC(F)(F)CC4)c3c2)cn1
InChIInChI=1S/C21H22F2N4O/c1-24-20(28)18-3-2-15(11-26-18)16-10-19-17(25-12-16)6-9-27(19)13-14-4-7-21(22,23)8-5-14/h2-3,6,9-12,14H,4-5,7-8,13H2,1H3,(H,24,28)
InChIKeyQVSSRVXFDKGKSU-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.28
Rot. Bonds4

About 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-N-methylpyridine-2-carboxamide

5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-N-methylpyridine-2-carboxamide (PubChem CID 118059761) has the molecular formula C21H22F2N4O and a molecular weight of 384.43 g/mol. Its IUPAC name is 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-N-methylpyridine-2-carboxamide
PubChem CID118059761
Molecular FormulaC21H22F2N4O
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2cnc3ccn(CC4CCC(F)(F)CC4)c3c2)cn1
InChIInChI=1S/C21H22F2N4O/c1-24-20(28)18-3-2-15(11-26-18)16-10-19-17(25-12-16)6-9-27(19)13-14-4-7-21(22,23)8-5-14/h2-3,6,9-12,14H,4-5,7-8,13H2,1H3,(H,24,28)
InChIKeyQVSSRVXFDKGKSU-UHFFFAOYSA-N
XLogP4.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-N-methylpyridine-2-carboxamide (CID 118059761) is 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(-c2cnc3ccn(CC4CCC(F)(F)CC4)c3c2)cn1.
What is the InChIKey of 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is QVSSRVXFDKGKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O/c1-24-20(28)18-3-2-15(11-26-18)16-10-19-17(25-12-16)6-9-27(19)13-14-4-7-21(22,23)8-5-14/h2-3,6,9-12,14H,4-5,7-8,13H2,1H3,(H,24,28).
What are the key properties of 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-N-methylpyridine-2-carboxamide?
5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 384.43 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 118059761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).