(3R)-1-[2-[7-chloro-3-(4-fluorobenzoyl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]piperidine-3-carboxamide

C22H20ClFN4O3 — CID 92569797

IUPAC(3R)-1-[2-[7-chloro-3-(4-fluorobenzoyl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]piperidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCCN(C(=O)Cn2cc(C(=O)c3ccc(F)cc3)c3ccnc(Cl)c32)C1
InChIInChI=1S/C22H20ClFN4O3/c23-21-19-16(7-8-26-21)17(20(30)13-3-5-15(24)6-4-13)11-28(19)12-18(29)27-9-1-2-14(10-27)22(25)31/h3-8,11,14H,1-2,9-10,12H2,(H2,25,31)/t14-/m1/s1
InChIKeyOKQNQMYUVMEDSG-CQSZACIVSA-N
MW442.88 g/mol
LogP2.78
Rot. Bonds5

About (3R)-1-[2-[7-chloro-3-(4-fluorobenzoyl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]piperidine-3-carboxamide

(3R)-1-[2-[7-chloro-3-(4-fluorobenzoyl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]piperidine-3-carboxamide (PubChem CID 92569797) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is (3R)-1-[2-[7-chloro-3-(4-fluorobenzoyl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-[7-chloro-3-(4-fluorobenzoyl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]piperidine-3-carboxamide
PubChem CID92569797
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC Name(3R)-1-[2-[7-chloro-3-(4-fluorobenzoyl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]piperidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCCN(C(=O)Cn2cc(C(=O)c3ccc(F)cc3)c3ccnc(Cl)c32)C1
InChIInChI=1S/C22H20ClFN4O3/c23-21-19-16(7-8-26-21)17(20(30)13-3-5-15(24)6-4-13)11-28(19)12-18(29)27-9-1-2-14(10-27)22(25)31/h3-8,11,14H,1-2,9-10,12H2,(H2,25,31)/t14-/m1/s1
InChIKeyOKQNQMYUVMEDSG-CQSZACIVSA-N
XLogP2.78
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[7-chloro-3-(4-fluorobenzoyl)pyrrolo[2,3-c]pyridin-1-yl]-1-piperidin-1-ylethanone
CID 92569799
1-[2-[5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]acetyl]piperidine-3-carboxamide
CID 167866788
(3S)-1-[2-(3-bromo-2-chloro-4-pyridinyl)acetyl]piperidine-3-carboxamide
CID 172675086
(3S)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 68704612
(3S)-1-[2-(2-chloro-3-pyridinyl)acetyl]piperidine-3-carboxamide
CID 172908612
(3R)-1-[2-(7-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxamide
CID 39011474
2-amino-1-[3-(4-fluorobenzoyl)piperidin-1-yl]ethanone
CID 119332026
(3S)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]piperidine-3-carboxamide
CID 95167865
1-[2-[2-(2-chlorophenyl)piperazin-1-yl]acetyl]piperidine-3-carboxamide
CID 120757324
(3S)-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 7333045
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333491
(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidine-3-carboxamide
CID 94164959

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[7-chloro-3-(4-fluorobenzoyl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-[7-chloro-3-(4-fluorobenzoyl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]piperidine-3-carboxamide (CID 92569797) is (3R)-1-[2-[7-chloro-3-(4-fluorobenzoyl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-[7-chloro-3-(4-fluorobenzoyl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-[7-chloro-3-(4-fluorobenzoyl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]piperidine-3-carboxamide is NC(=O)[C@@H]1CCCN(C(=O)Cn2cc(C(=O)c3ccc(F)cc3)c3ccnc(Cl)c32)C1.
What is the InChIKey of (3R)-1-[2-[7-chloro-3-(4-fluorobenzoyl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]piperidine-3-carboxamide?
The InChIKey is OKQNQMYUVMEDSG-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c23-21-19-16(7-8-26-21)17(20(30)13-3-5-15(24)6-4-13)11-28(19)12-18(29)27-9-1-2-14(10-27)22(25)31/h3-8,11,14H,1-2,9-10,12H2,(H2,25,31)/t14-/m1/s1.
What are the key properties of (3R)-1-[2-[7-chloro-3-(4-fluorobenzoyl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]piperidine-3-carboxamide?
(3R)-1-[2-[7-chloro-3-(4-fluorobenzoyl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]piperidine-3-carboxamide has a molecular weight of 442.88 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[7-chloro-3-(4-fluorobenzoyl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 92569797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).