N-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide

C29H29F2N5O2 — CID 164932648

IUPACN-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cncc(-n3ccc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)c2)cc1
InChIInChI=1S/C29H29F2N5O2/c1-28(2,3)22-4-6-23(7-5-22)34-26(37)20-15-24(18-32-16-20)36-11-8-19-14-21(17-33-25(19)36)27(38)35-12-9-29(30,31)10-13-35/h4-8,11,14-18H,9-10,12-13H2,1-3H3,(H,34,37)
InChIKeyWONIRDKTVLZMEM-UHFFFAOYSA-N
MW517.58 g/mol
LogP5.84
Rot. Bonds4

About N-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide

N-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide (PubChem CID 164932648) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide
PubChem CID164932648
Molecular FormulaC29H29F2N5O2
Molecular Weight517.58 g/mol
Exact Mass517.23
IUPAC NameN-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cncc(-n3ccc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)c2)cc1
InChIInChI=1S/C29H29F2N5O2/c1-28(2,3)22-4-6-23(7-5-22)34-26(37)20-15-24(18-32-16-20)36-11-8-19-14-21(17-33-25(19)36)27(38)35-12-9-29(30,31)10-13-35/h4-8,11,14-18H,9-10,12-13H2,1-3H3,(H,34,37)
InChIKeyWONIRDKTVLZMEM-UHFFFAOYSA-N
XLogP5.84
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 167448904
(4,4-difluoropiperidin-1-yl)-[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;ethane
CID 156811391
(4,4-difluoropiperidin-1-yl)-[1-[5-[[hydroxy(1,2-oxazol-5-yl)methyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 156811083
(4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 156810824
[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
CID 166667347
[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 156811341
(4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 164780337
methyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]cyclohexa-2,4-diene-1-carboxylate
CID 163260882
2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid
CID 164956538
5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-1H-pyridine-3-carbonitrile
CID 156811018
(4,4-difluoropiperidin-1-yl)-[1-[4-fluoro-3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167449039
piperidin-1-yl-(1-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-5-yl)methanone
CID 156810735

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide (CID 164932648) is N-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide is CC(C)(C)c1ccc(NC(=O)c2cncc(-n3ccc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)c2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide?
The InChIKey is WONIRDKTVLZMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O2/c1-28(2,3)22-4-6-23(7-5-22)34-26(37)20-15-24(18-32-16-20)36-11-8-19-14-21(17-33-25(19)36)27(38)35-12-9-29(30,31)10-13-35/h4-8,11,14-18H,9-10,12-13H2,1-3H3,(H,34,37).
What are the key properties of N-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide?
N-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide has a molecular weight of 517.58 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 164932648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).