N-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid;N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride

C40H49Cl3N8O5 — CID 163429285

IUPACN-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid;N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NCc3ccc(Cl)cc3)nc2)C1.CC(=O)N(C)[C@H]1CCNC1.Cl.O=C(O)c1ccc(NCc2ccc(Cl)cc2)nc1
InChIInChI=1S/C20H23ClN4O2.C13H11ClN2O2.C7H14N2O.ClH/c1-14(26)24(2)18-9-10-25(13-18)20(27)16-5-8-19(23-12-16)22-11-15-3-6-17(21)7-4-15;14-11-4-1-9(2-5-11)7-15-12-6-3-10(8-16-12)13(17)18;1-6(10)9(2)7-3-4-8-5-7;/h3-8,12,18H,9-11,13H2,1-2H3,(H,22,23);1-6,8H,7H2,(H,15,16)(H,17,18);7-8H,3-5H2,1-2H3;1H/t18-;;7-;/m0.0./s1
InChIKeyATMGPHXQQZAJJO-BVNXMFBTSA-N
MW828.24 g/mol
LogP6.33
Rot. Bonds10

About N-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid;N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride

N-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid;N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride (PubChem CID 163429285) has the molecular formula C40H49Cl3N8O5 and a molecular weight of 828.24 g/mol. Its IUPAC name is N-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid;N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid;N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride
PubChem CID163429285
Molecular FormulaC40H49Cl3N8O5
Molecular Weight828.24 g/mol
Exact Mass826.29
IUPAC NameN-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid;N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NCc3ccc(Cl)cc3)nc2)C1.CC(=O)N(C)[C@H]1CCNC1.Cl.O=C(O)c1ccc(NCc2ccc(Cl)cc2)nc1
InChIInChI=1S/C20H23ClN4O2.C13H11ClN2O2.C7H14N2O.ClH/c1-14(26)24(2)18-9-10-25(13-18)20(27)16-5-8-19(23-12-16)22-11-15-3-6-17(21)7-4-15;14-11-4-1-9(2-5-11)7-15-12-6-3-10(8-16-12)13(17)18;1-6(10)9(2)7-3-4-8-5-7;/h3-8,12,18H,9-11,13H2,1-2H3,(H,22,23);1-6,8H,7H2,(H,15,16)(H,17,18);7-8H,3-5H2,1-2H3;1H/t18-;;7-;/m0.0./s1
InChIKeyATMGPHXQQZAJJO-BVNXMFBTSA-N
XLogP6.33
TPSA160.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.24
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid;N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride with MolForge

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Related Compounds

N-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 146670643
6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid
CID 28740301
N-[(3S)-1-[6-(1H-indazol-4-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 146664648
N-methyl-N-[(3S)-1-[6-(2-pyridin-3-ylpropan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
CID 146670880
[6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109156918
N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide
CID 146637375
methyl 6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylate
CID 146669717
N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-5-chloro-N-methylthiophene-2-carboxamide
CID 146637408
N-methyl-N-[(3S)-1-[6-[1-(1,3-thiazol-2-yl)ethylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
CID 162775557
CID 163947719
CID 163947719
N-(4-acetamidophenyl)-6-[(4-chlorophenyl)methylamino]pyridine-3-carboxamide
CID 109156954
[6-(benzylamino)-3-pyridinyl]-[(3R)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methanone
CID 28954600

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid;N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride?
The IUPAC name of N-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid;N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride (CID 163429285) is N-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid;N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid;N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride?
The canonical SMILES for N-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid;N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride is CC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NCc3ccc(Cl)cc3)nc2)C1.CC(=O)N(C)[C@H]1CCNC1.Cl.O=C(O)c1ccc(NCc2ccc(Cl)cc2)nc1.
What is the InChIKey of N-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid;N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride?
The InChIKey is ATMGPHXQQZAJJO-BVNXMFBTSA-N. The full InChI is InChI=1S/C20H23ClN4O2.C13H11ClN2O2.C7H14N2O.ClH/c1-14(26)24(2)18-9-10-25(13-18)20(27)16-5-8-19(23-12-16)22-11-15-3-6-17(21)7-4-15;14-11-4-1-9(2-5-11)7-15-12-6-3-10(8-16-12)13(17)18;1-6(10)9(2)7-3-4-8-5-7;/h3-8,12,18H,9-11,13H2,1-2H3,(H,22,23);1-6,8H,7H2,(H,15,16)(H,17,18);7-8H,3-5H2,1-2H3;1H/t18-;;7-;/m0.0./s1.
What are the key properties of N-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid;N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride?
N-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid;N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride has a molecular weight of 828.24 g/mol, XLogP of 6.33, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide;6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid;N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 163429285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).