1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-piperidin-4-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide

C32H29F2N5O3 — CID 59362361

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-piperidin-4-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cc(OC2CCNCC2)cc(-c2c[nH]c3ncccc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C32H29F2N5O3/c33-28-6-5-20(15-29(28)34)19-39-12-2-4-26(32(39)41)31(40)38-17-21-13-22(27-18-37-30-25(27)3-1-9-36-30)16-24(14-21)42-23-7-10-35-11-8-23/h1-6,9,12-16,18,23,35H,7-8,10-11,17,19H2,(H,36,37)(H,38,40)
InChIKeyLCKCTALYENLUAA-UHFFFAOYSA-N
MW569.61 g/mol
LogP4.78
Rot. Bonds8

About 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-piperidin-4-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-piperidin-4-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 59362361) has the molecular formula C32H29F2N5O3 and a molecular weight of 569.61 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-piperidin-4-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-piperidin-4-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID59362361
Molecular FormulaC32H29F2N5O3
Molecular Weight569.61 g/mol
Exact Mass569.22
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-piperidin-4-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cc(OC2CCNCC2)cc(-c2c[nH]c3ncccc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C32H29F2N5O3/c33-28-6-5-20(15-29(28)34)19-39-12-2-4-26(32(39)41)31(40)38-17-21-13-22(27-18-37-30-25(27)3-1-9-36-30)16-24(14-21)42-23-7-10-35-11-8-23/h1-6,9,12-16,18,23,35H,7-8,10-11,17,19H2,(H,36,37)(H,38,40)
InChIKeyLCKCTALYENLUAA-UHFFFAOYSA-N
XLogP4.78
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.61
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-piperidin-4-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-piperidin-4-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide (CID 59362361) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-piperidin-4-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-piperidin-4-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-piperidin-4-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide is O=C(NCc1cc(OC2CCNCC2)cc(-c2c[nH]c3ncccc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-piperidin-4-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is LCKCTALYENLUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O3/c33-28-6-5-20(15-29(28)34)19-39-12-2-4-26(32(39)41)31(40)38-17-21-13-22(27-18-37-30-25(27)3-1-9-36-30)16-24(14-21)42-23-7-10-35-11-8-23/h1-6,9,12-16,18,23,35H,7-8,10-11,17,19H2,(H,36,37)(H,38,40).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-piperidin-4-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-piperidin-4-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 569.61 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-piperidin-4-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59362361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).