4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C29H29ClN4O4 — CID 171685466

IUPAC4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCOc1cc(C(=O)N2CCC(c3ccc(NC(=O)c4cnc5[nH]ccc5c4Cl)cc3)CC2)cc(OC)c1C
InChIInChI=1S/C29H29ClN4O4/c1-17-24(37-2)14-20(15-25(17)38-3)29(36)34-12-9-19(10-13-34)18-4-6-21(7-5-18)33-28(35)23-16-32-27-22(26(23)30)8-11-31-27/h4-8,11,14-16,19H,9-10,12-13H2,1-3H3,(H,31,32)(H,33,35)
InChIKeyXBULYOBAPMJPGA-UHFFFAOYSA-N
MW533.03 g/mol
LogP5.81
Rot. Bonds6

About 4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 171685466) has the molecular formula C29H29ClN4O4 and a molecular weight of 533.03 g/mol. Its IUPAC name is 4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID171685466
Molecular FormulaC29H29ClN4O4
Molecular Weight533.03 g/mol
Exact Mass532.19
IUPAC Name4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCOc1cc(C(=O)N2CCC(c3ccc(NC(=O)c4cnc5[nH]ccc5c4Cl)cc3)CC2)cc(OC)c1C
InChIInChI=1S/C29H29ClN4O4/c1-17-24(37-2)14-20(15-25(17)38-3)29(36)34-12-9-19(10-13-34)18-4-6-21(7-5-18)33-28(35)23-16-32-27-22(26(23)30)8-11-31-27/h4-8,11,14-16,19H,9-10,12-13H2,1-3H3,(H,31,32)(H,33,35)
InChIKeyXBULYOBAPMJPGA-UHFFFAOYSA-N
XLogP5.81
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-4-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 171684341
ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate
CID 171681767
N-[4-[1-(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)piperidin-4-yl]phenyl]-3,5-dimethoxy-4-methylbenzamide
CID 171681380
(3-fluoro-4-methoxyphenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone
CID 162748750
2,4-difluoro-3,5-dimethoxy-N-[4-[1-(quinoxaline-2-carbonyl)piperidin-4-yl]phenyl]benzamide
CID 171698533
N-[4-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]phenyl]-7-fluoro-2H-indazole-3-carboxamide
CID 171685415
[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
CID 162748956
N-[4-[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-4-yl]phenyl]-1-pyridin-3-ylpyrazole-4-carboxamide
CID 171683368
N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]-1H-indole-7-carboxamide
CID 171681802
N-[4-[1-(4,5-dimethoxy-2-methylbenzoyl)piperidin-4-yl]phenyl]-2-(4-fluorophenoxy)acetamide
CID 171685696
4-(cyclopropylmethoxy)-N-[4-[1-(5-fluoro-6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]benzamide
CID 171684282
2,6-dimethoxy-N-[4-[1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]piperidin-4-yl]phenyl]benzamide
CID 171685751

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 171685466) is 4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is COc1cc(C(=O)N2CCC(c3ccc(NC(=O)c4cnc5[nH]ccc5c4Cl)cc3)CC2)cc(OC)c1C.
What is the InChIKey of 4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is XBULYOBAPMJPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4/c1-17-24(37-2)14-20(15-25(17)38-3)29(36)34-12-9-19(10-13-34)18-4-6-21(7-5-18)33-28(35)23-16-32-27-22(26(23)30)8-11-31-27/h4-8,11,14-16,19H,9-10,12-13H2,1-3H3,(H,31,32)(H,33,35).
What are the key properties of 4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 533.03 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 171685466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).