2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]acetamide

C19H19N7O — CID 176514755

IUPAC2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]acetamide
SMILESCc1ccc2cc(N3CC[C@H](NC(=O)Cn4cnc(C#N)n4)C3)ccc2n1
InChIInChI=1S/C19H19N7O/c1-13-2-3-14-8-16(4-5-17(14)22-13)25-7-6-15(10-25)23-19(27)11-26-12-21-18(9-20)24-26/h2-5,8,12,15H,6-7,10-11H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyBJRGHYFCLGZJCG-HNNXBMFYSA-N
MW361.41 g/mol
LogP1.40
Rot. Bonds4

About 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]acetamide

2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]acetamide (PubChem CID 176514755) has the molecular formula C19H19N7O and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]acetamide
PubChem CID176514755
Molecular FormulaC19H19N7O
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]acetamide
SMILESCc1ccc2cc(N3CC[C@H](NC(=O)Cn4cnc(C#N)n4)C3)ccc2n1
InChIInChI=1S/C19H19N7O/c1-13-2-3-14-8-16(4-5-17(14)22-13)25-7-6-15(10-25)23-19(27)11-26-12-21-18(9-20)24-26/h2-5,8,12,15H,6-7,10-11H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyBJRGHYFCLGZJCG-HNNXBMFYSA-N
XLogP1.40
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinoxalin-6-yl)pyrrolidin-3-yl]acetamide
CID 177199216
2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-[2-(trifluoromethyl)quinolin-6-yl]pyrrolidin-3-yl]acetamide
CID 177199247
2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-quinolin-2-ylpyrrolidin-3-yl]acetamide
CID 177199225
2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(1-methylpyrazolo[5,4-b]pyridin-6-yl)pyrrolidin-3-yl]acetamide
CID 177199239
2-(3-cyano-1,2,4-triazol-1-yl)-N-(1-methylpyrrolidin-3-yl)acetamide
CID 177199219
2-(3-cyano-1,2,4-triazol-1-yl)-N-(1-methylpyrrolidin-3-yl)acetamide;1,2-dihydroisoquinoline;ethane
CID 177199254
N-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 55157356
N-[(3S)-1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]propanamide
CID 166323522
N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(tetrazol-1-yl)acetamide
CID 75470219
2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide
CID 60710130
N-[1-(5-formyl-6-hydroxynaphthalen-2-yl)pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 89113240
2-(3,5-dimethylpyrazol-1-yl)-N-[(3R)-1-(6-methyl-2-pyridinyl)piperidin-3-yl]acetamide
CID 124942990

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]acetamide (CID 176514755) is 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]acetamide is Cc1ccc2cc(N3CC[C@H](NC(=O)Cn4cnc(C#N)n4)C3)ccc2n1.
What is the InChIKey of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]acetamide?
The InChIKey is BJRGHYFCLGZJCG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19N7O/c1-13-2-3-14-8-16(4-5-17(14)22-13)25-7-6-15(10-25)23-19(27)11-26-12-21-18(9-20)24-26/h2-5,8,12,15H,6-7,10-11H2,1H3,(H,23,27)/t15-/m0/s1.
What are the key properties of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]acetamide?
2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]acetamide has a molecular weight of 361.41 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 176514755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).