4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C20H22ClN5O — CID 155757112

IUPAC4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H22ClN5O/c1-22-20(27)17-10-24-19-16(6-8-23-19)18(17)25-15-7-9-26(12-15)11-13-2-4-14(21)5-3-13/h2-6,8,10,15H,7,9,11-12H2,1H3,(H,22,27)(H2,23,24,25)
InChIKeyRHHJOBKVURZMHE-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.26
Rot. Bonds5

About 4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 155757112) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID155757112
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H22ClN5O/c1-22-20(27)17-10-24-19-16(6-8-23-19)18(17)25-15-7-9-26(12-15)11-13-2-4-14(21)5-3-13/h2-6,8,10,15H,7,9,11-12H2,1H3,(H,22,27)(H2,23,24,25)
InChIKeyRHHJOBKVURZMHE-UHFFFAOYSA-N
XLogP3.26
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155757135
4-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 164818356
N-methyl-4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753460
4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138595466
4-[(1-benzylpiperidin-4-yl)amino]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753452
4-[[(2S,4S)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 164818350
4-[[(2S,4S)-1-[(6-cyano-3-pyridinyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 167089567
N-methyl-4-[[(2R,4R)-2-methylpiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 167167182
4-[[(2S,4R)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 167167090
1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one
CID 58896960
4-[[(2R,4R)-1-[(3-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162668189
ethyl 4-[[(3R)-1-(2-cyano-2-oxoethyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 171359370

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 155757112) is 4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is RHHJOBKVURZMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-22-20(27)17-10-24-19-16(6-8-23-19)18(17)25-15-7-9-26(12-15)11-13-2-4-14(21)5-3-13/h2-6,8,10,15H,7,9,11-12H2,1H3,(H,22,27)(H2,23,24,25).
What are the key properties of 4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 383.88 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155757112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).