N-[(3S)-1-[2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide

C22H25ClN4O2 — CID 146430085

IUPACN-[(3S)-1-[2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2cnc3c(c2)CC(C)(c2cccc(Cl)c2)N3)C1
InChIInChI=1S/C22H25ClN4O2/c1-14(28)26(3)19-7-8-27(13-19)21(29)16-9-15-11-22(2,25-20(15)24-12-16)17-5-4-6-18(23)10-17/h4-6,9-10,12,19H,7-8,11,13H2,1-3H3,(H,24,25)/t19-,22?/m0/s1
InChIKeyCNAMVQSJUCNMCA-YDNXMHBPSA-N
MW412.92 g/mol
LogP3.31
Rot. Bonds3

About N-[(3S)-1-[2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide

N-[(3S)-1-[2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 146430085) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is N-[(3S)-1-[2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
PubChem CID146430085
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC NameN-[(3S)-1-[2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2cnc3c(c2)CC(C)(c2cccc(Cl)c2)N3)C1
InChIInChI=1S/C22H25ClN4O2/c1-14(28)26(3)19-7-8-27(13-19)21(29)16-9-15-11-22(2,25-20(15)24-12-16)17-5-4-6-18(23)10-17/h4-6,9-10,12,19H,7-8,11,13H2,1-3H3,(H,24,25)/t19-,22?/m0/s1
InChIKeyCNAMVQSJUCNMCA-YDNXMHBPSA-N
XLogP3.31
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[1-(2-methyl-2-phenyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]acetamide
CID 146436304
N-methyl-N-[(3S)-1-(7-methyl-7-phenyl-6,8-dihydro-5H-1,8-naphthyridine-3-carbonyl)pyrrolidin-3-yl]acetamide
CID 146430205
[(2R)-2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-(1,3-oxazolidin-3-yl)pyrrolidin-1-yl]methanone
CID 146430192
N-methyl-N-[(3S)-1-[(7R)-7-methyl-7-pyrimidin-5-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
CID 155392212
N-methyl-N-[(3S)-1-[(7S)-7-methyl-7-pyrimidin-5-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 146430206
3-[(3S)-1-[2-(4-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-1,3-oxazolidin-2-one
CID 146430135
N-[(3S)-1-(7,7-dimethyl-6,8-dihydro-5H-1,8-naphthyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide
CID 146430126
N-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide
CID 139351335
N-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 146670643
N-[(3S)-1-[2-[[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]amino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 170311841
(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 146421619
N-methyl-N-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 139351328

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-[(3S)-1-[2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide (CID 146430085) is N-[(3S)-1-[2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3S)-1-[2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[(3S)-1-[2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide is CC(=O)N(C)[C@H]1CCN(C(=O)c2cnc3c(c2)CC(C)(c2cccc(Cl)c2)N3)C1.
What is the InChIKey of N-[(3S)-1-[2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is CNAMVQSJUCNMCA-YDNXMHBPSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-14(28)26(3)19-7-8-27(13-19)21(29)16-9-15-11-22(2,25-20(15)24-12-16)17-5-4-6-18(23)10-17/h4-6,9-10,12,19H,7-8,11,13H2,1-3H3,(H,24,25)/t19-,22?/m0/s1.
What are the key properties of N-[(3S)-1-[2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
N-[(3S)-1-[2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 412.92 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 146430085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).