3-[4-[2-(benzylamino)-4-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid

C25H24ClN5O2 — CID 150927426

IUPAC3-[4-[2-(benzylamino)-4-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(c2cc3c(-c4ccnc(NCc5ccccc5)c4)c(Cl)cnc3[nH]2)C1
InChIInChI=1S/C25H24ClN5O2/c26-20-14-29-24-19(12-21(30-24)18-7-4-10-31(15-18)25(32)33)23(20)17-8-9-27-22(11-17)28-13-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,14,18H,4,7,10,13,15H2,(H,27,28)(H,29,30)(H,32,33)
InChIKeyLFHWJYWHAPNEFG-UHFFFAOYSA-N
MW461.95 g/mol
LogP5.75
Rot. Bonds5

About 3-[4-[2-(benzylamino)-4-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid

3-[4-[2-(benzylamino)-4-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid (PubChem CID 150927426) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is 3-[4-[2-(benzylamino)-4-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-(benzylamino)-4-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid
PubChem CID150927426
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC Name3-[4-[2-(benzylamino)-4-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(c2cc3c(-c4ccnc(NCc5ccccc5)c4)c(Cl)cnc3[nH]2)C1
InChIInChI=1S/C25H24ClN5O2/c26-20-14-29-24-19(12-21(30-24)18-7-4-10-31(15-18)25(32)33)23(20)17-8-9-27-22(11-17)28-13-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,14,18H,4,7,10,13,15H2,(H,27,28)(H,29,30)(H,32,33)
InChIKeyLFHWJYWHAPNEFG-UHFFFAOYSA-N
XLogP5.75
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-[2-(benzylamino)-4-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 86293961
tert-butyl 3-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90413314
N-benzyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-amine
CID 90414034
N-benzyl-5-chloro-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
CID 86294329
N-benzyl-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 166186970
3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid
CID 138491022
trans-(1R,3R)-3-[5-chloro-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-amine
CID 124677349
N-benzyl-4,5-dichloropyridin-2-amine
CID 130637880
3-(5-chloro-1H-indol-2-yl)-N-phenylpiperidine-1-carboxamide
CID 113088846
1-[(3R)-3-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylmethoxyethanone
CID 95816762
N-benzyl-N-methyl-5-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 125007348
N,N-dimethyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxamide
CID 165433208

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(benzylamino)-4-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[4-[2-(benzylamino)-4-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid (CID 150927426) is 3-[4-[2-(benzylamino)-4-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-[2-(benzylamino)-4-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[4-[2-(benzylamino)-4-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid is O=C(O)N1CCCC(c2cc3c(-c4ccnc(NCc5ccccc5)c4)c(Cl)cnc3[nH]2)C1.
What is the InChIKey of 3-[4-[2-(benzylamino)-4-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid?
The InChIKey is LFHWJYWHAPNEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c26-20-14-29-24-19(12-21(30-24)18-7-4-10-31(15-18)25(32)33)23(20)17-8-9-27-22(11-17)28-13-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,14,18H,4,7,10,13,15H2,(H,27,28)(H,29,30)(H,32,33).
What are the key properties of 3-[4-[2-(benzylamino)-4-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid?
3-[4-[2-(benzylamino)-4-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid has a molecular weight of 461.95 g/mol, XLogP of 5.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(benzylamino)-4-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 150927426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).