1-[(3,4-difluorophenyl)methyl]-N-[[3-(1-methylpiperidin-4-yl)oxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide

C33H31F2N5O3 — CID 59362722

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[[3-(1-methylpiperidin-4-yl)oxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
SMILESCN1CCC(Oc2cc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc(-c3c[nH]c4ncccc34)c2)CC1
InChIInChI=1S/C33H31F2N5O3/c1-39-12-8-24(9-13-39)43-25-15-22(14-23(17-25)28-19-37-31-26(28)4-2-10-36-31)18-38-32(41)27-5-3-11-40(33(27)42)20-21-6-7-29(34)30(35)16-21/h2-7,10-11,14-17,19,24H,8-9,12-13,18,20H2,1H3,(H,36,37)(H,38,41)
InChIKeyQNSABNFSUFSBQL-UHFFFAOYSA-N
MW583.64 g/mol
LogP5.12
Rot. Bonds8

About 1-[(3,4-difluorophenyl)methyl]-N-[[3-(1-methylpiperidin-4-yl)oxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[[3-(1-methylpiperidin-4-yl)oxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362722) has the molecular formula C33H31F2N5O3 and a molecular weight of 583.64 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[3-(1-methylpiperidin-4-yl)oxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[[3-(1-methylpiperidin-4-yl)oxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
PubChem CID59362722
Molecular FormulaC33H31F2N5O3
Molecular Weight583.64 g/mol
Exact Mass583.24
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[[3-(1-methylpiperidin-4-yl)oxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
SMILESCN1CCC(Oc2cc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc(-c3c[nH]c4ncccc34)c2)CC1
InChIInChI=1S/C33H31F2N5O3/c1-39-12-8-24(9-13-39)43-25-15-22(14-23(17-25)28-19-37-31-26(28)4-2-10-36-31)18-38-32(41)27-5-3-11-40(33(27)42)20-21-6-7-29(34)30(35)16-21/h2-7,10-11,14-17,19,24H,8-9,12-13,18,20H2,1H3,(H,36,37)(H,38,41)
InChIKeyQNSABNFSUFSBQL-UHFFFAOYSA-N
XLogP5.12
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-(1-methylpiperidin-4-yl)oxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-(1-methylpiperidin-4-yl)oxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide (CID 59362722) is 1-[(3,4-difluorophenyl)methyl]-N-[[3-(1-methylpiperidin-4-yl)oxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[[3-(1-methylpiperidin-4-yl)oxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[[3-(1-methylpiperidin-4-yl)oxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide is CN1CCC(Oc2cc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc(-c3c[nH]c4ncccc34)c2)CC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[[3-(1-methylpiperidin-4-yl)oxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is QNSABNFSUFSBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N5O3/c1-39-12-8-24(9-13-39)43-25-15-22(14-23(17-25)28-19-37-31-26(28)4-2-10-36-31)18-38-32(41)27-5-3-11-40(33(27)42)20-21-6-7-29(34)30(35)16-21/h2-7,10-11,14-17,19,24H,8-9,12-13,18,20H2,1H3,(H,36,37)(H,38,41).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[3-(1-methylpiperidin-4-yl)oxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[[3-(1-methylpiperidin-4-yl)oxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 583.64 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[[3-(1-methylpiperidin-4-yl)oxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).