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

C18H18N8O — CID 177199216

IUPAC2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinoxalin-6-yl)pyrrolidin-3-yl]acetamide
SMILESCc1cnc2cc(N3CC[C@H](NC(=O)Cn4cnc(C#N)n4)C3)ccc2n1
InChIInChI=1S/C18H18N8O/c1-12-8-20-16-6-14(2-3-15(16)22-12)25-5-4-13(9-25)23-18(27)10-26-11-21-17(7-19)24-26/h2-3,6,8,11,13H,4-5,9-10H2,1H3,(H,23,27)/t13-/m0/s1
InChIKeyIAZNNTMIPHCMLJ-ZDUSSCGKSA-N
MW362.40 g/mol
LogP0.80
Rot. Bonds4

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

2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinoxalin-6-yl)pyrrolidin-3-yl]acetamide (PubChem CID 177199216) has the molecular formula C18H18N8O and a molecular weight of 362.40 g/mol. Its IUPAC name is 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinoxalin-6-yl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinoxalin-6-yl)pyrrolidin-3-yl]acetamide
PubChem CID177199216
Molecular FormulaC18H18N8O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinoxalin-6-yl)pyrrolidin-3-yl]acetamide
SMILESCc1cnc2cc(N3CC[C@H](NC(=O)Cn4cnc(C#N)n4)C3)ccc2n1
InChIInChI=1S/C18H18N8O/c1-12-8-20-16-6-14(2-3-15(16)22-12)25-5-4-13(9-25)23-18(27)10-26-11-21-17(7-19)24-26/h2-3,6,8,11,13H,4-5,9-10H2,1H3,(H,23,27)/t13-/m0/s1
InChIKeyIAZNNTMIPHCMLJ-ZDUSSCGKSA-N
XLogP0.80
TPSA112.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]acetamide
CID 176514755
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-(1-methylpyrazolo[5,4-b]pyridin-6-yl)pyrrolidin-3-yl]acetamide
CID 177199239
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-(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-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(tetrazol-1-yl)acetamide
CID 75470219
N-[(3R)-1-[3-cyano-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide
CID 171658409
2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide
CID 60710130
N-[(3S)-1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]propanamide
CID 166323522
2-[4-(6-cyano-3-pyridinyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 133358610

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinoxalin-6-yl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinoxalin-6-yl)pyrrolidin-3-yl]acetamide (CID 177199216) is 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinoxalin-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-methylquinoxalin-6-yl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinoxalin-6-yl)pyrrolidin-3-yl]acetamide is Cc1cnc2cc(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-methylquinoxalin-6-yl)pyrrolidin-3-yl]acetamide?
The InChIKey is IAZNNTMIPHCMLJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N8O/c1-12-8-20-16-6-14(2-3-15(16)22-12)25-5-4-13(9-25)23-18(27)10-26-11-21-17(7-19)24-26/h2-3,6,8,11,13H,4-5,9-10H2,1H3,(H,23,27)/t13-/m0/s1.
What are the key properties of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinoxalin-6-yl)pyrrolidin-3-yl]acetamide?
2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-(2-methylquinoxalin-6-yl)pyrrolidin-3-yl]acetamide has a molecular weight of 362.40 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-methylquinoxalin-6-yl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 177199216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).