5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C20H20F2N4O — CID 137359690

IUPAC5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESNC(=O)c1c[nH]c2ncc(-c3cccc(CN4CCCC(F)(F)C4)c3)cc12
InChIInChI=1S/C20H20F2N4O/c21-20(22)5-2-6-26(12-20)11-13-3-1-4-14(7-13)15-8-16-17(18(23)27)10-25-19(16)24-9-15/h1,3-4,7-10H,2,5-6,11-12H2,(H2,23,27)(H,24,25)
InChIKeyZNUDMMICKVRXQF-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.56
Rot. Bonds4

About 5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 137359690) has the molecular formula C20H20F2N4O and a molecular weight of 370.40 g/mol. Its IUPAC name is 5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID137359690
Molecular FormulaC20H20F2N4O
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESNC(=O)c1c[nH]c2ncc(-c3cccc(CN4CCCC(F)(F)C4)c3)cc12
InChIInChI=1S/C20H20F2N4O/c21-20(22)5-2-6-26(12-20)11-13-3-1-4-14(7-13)15-8-16-17(18(23)27)10-25-19(16)24-9-15/h1,3-4,7-10H,2,5-6,11-12H2,(H2,23,27)(H,24,25)
InChIKeyZNUDMMICKVRXQF-UHFFFAOYSA-N
XLogP3.56
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 137359690) is 5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is NC(=O)c1c[nH]c2ncc(-c3cccc(CN4CCCC(F)(F)C4)c3)cc12.
What is the InChIKey of 5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is ZNUDMMICKVRXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O/c21-20(22)5-2-6-26(12-20)11-13-3-1-4-14(7-13)15-8-16-17(18(23)27)10-25-19(16)24-9-15/h1,3-4,7-10H,2,5-6,11-12H2,(H2,23,27)(H,24,25).
What are the key properties of 5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 370.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 137359690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).