N-(2-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methylpiperazine-1-carboxamide

C13H16ClN5O — CID 154703334

IUPACN-(2-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2c(Cl)[nH]c3ncccc23)CC1
InChIInChI=1S/C13H16ClN5O/c1-18-5-7-19(8-6-18)13(20)16-10-9-3-2-4-15-12(9)17-11(10)14/h2-4H,5-8H2,1H3,(H,15,17)(H,16,20)
InChIKeyKLLQFBOJILKPKR-UHFFFAOYSA-N
MW293.76 g/mol
LogP2.00
Rot. Bonds1

About N-(2-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methylpiperazine-1-carboxamide

N-(2-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methylpiperazine-1-carboxamide (PubChem CID 154703334) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is N-(2-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methylpiperazine-1-carboxamide
PubChem CID154703334
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC NameN-(2-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2c(Cl)[nH]c3ncccc23)CC1
InChIInChI=1S/C13H16ClN5O/c1-18-5-7-19(8-6-18)13(20)16-10-9-3-2-4-15-12(9)17-11(10)14/h2-4H,5-8H2,1H3,(H,15,17)(H,16,20)
InChIKeyKLLQFBOJILKPKR-UHFFFAOYSA-N
XLogP2.00
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-dichlorophenyl)-4-methylpiperazine-1-carboxamide
CID 108988464
3-[(4-methylpiperazine-1-carbonyl)amino]pyridine-2-carboxylic acid
CID 113447866
4-methyl-N-pyridin-3-ylpiperazine-1-carboxamide
CID 3370606
N-(2-chloro-6-fluorophenyl)-4-methylpiperazine-1-carboxamide
CID 108896475
N-[2,6-di(propan-2-yl)phenyl]-4-methylpiperazine-1-carboxamide
CID 108988458
N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 108517054
N-(1H-indol-3-yl)-4-methylpiperazine-1-carboxamide
CID 7615909
N-(3-chloro-2-pyridinyl)pyrrolidine-1-carboxamide
CID 103886210
N-(2-chloro-4,6-dimethylphenyl)-4-methylpiperazine-1-carboxamide
CID 108988438
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108617
N-(5-chloroquinolin-8-yl)piperidine-1-carboxamide
CID 116783798
1H-imidazo[4,5-b]pyridin-2-yl-(4-methylpiperazin-1-yl)methanone
CID 10332110

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-(2-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methylpiperazine-1-carboxamide (CID 154703334) is N-(2-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-(2-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-(2-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)Nc2c(Cl)[nH]c3ncccc23)CC1.
What is the InChIKey of N-(2-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methylpiperazine-1-carboxamide?
The InChIKey is KLLQFBOJILKPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-18-5-7-19(8-6-18)13(20)16-10-9-3-2-4-15-12(9)17-11(10)14/h2-4H,5-8H2,1H3,(H,15,17)(H,16,20).
What are the key properties of N-(2-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methylpiperazine-1-carboxamide?
N-(2-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methylpiperazine-1-carboxamide has a molecular weight of 293.76 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 154703334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).