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

C19H16F3N7O — CID 177199247

IUPAC2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-[2-(trifluoromethyl)quinolin-6-yl]pyrrolidin-3-yl]acetamide
SMILESN#Cc1ncn(CC(=O)N[C@H]2CCN(c3ccc4nc(C(F)(F)F)ccc4c3)C2)n1
InChIInChI=1S/C19H16F3N7O/c20-19(21,22)16-4-1-12-7-14(2-3-15(12)26-16)28-6-5-13(9-28)25-18(30)10-29-11-24-17(8-23)27-29/h1-4,7,11,13H,5-6,9-10H2,(H,25,30)/t13-/m0/s1
InChIKeyPISLKRMQBAKLCY-ZDUSSCGKSA-N
MW415.38 g/mol
LogP2.11
Rot. Bonds4

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

2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-[2-(trifluoromethyl)quinolin-6-yl]pyrrolidin-3-yl]acetamide (PubChem CID 177199247) has the molecular formula C19H16F3N7O and a molecular weight of 415.38 g/mol. Its IUPAC name is 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-[2-(trifluoromethyl)quinolin-6-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-[2-(trifluoromethyl)quinolin-6-yl]pyrrolidin-3-yl]acetamide
PubChem CID177199247
Molecular FormulaC19H16F3N7O
Molecular Weight415.38 g/mol
Exact Mass415.14
IUPAC Name2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-[2-(trifluoromethyl)quinolin-6-yl]pyrrolidin-3-yl]acetamide
SMILESN#Cc1ncn(CC(=O)N[C@H]2CCN(c3ccc4nc(C(F)(F)F)ccc4c3)C2)n1
InChIInChI=1S/C19H16F3N7O/c20-19(21,22)16-4-1-12-7-14(2-3-15(12)26-16)28-6-5-13(9-28)25-18(30)10-29-11-24-17(8-23)27-29/h1-4,7,11,13H,5-6,9-10H2,(H,25,30)/t13-/m0/s1
InChIKeyPISLKRMQBAKLCY-ZDUSSCGKSA-N
XLogP2.11
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-[2-(trifluoromethyl)quinolin-6-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-[2-(trifluoromethyl)quinolin-6-yl]pyrrolidin-3-yl]acetamide (CID 177199247) is 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-[2-(trifluoromethyl)quinolin-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-(trifluoromethyl)quinolin-6-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-[2-(trifluoromethyl)quinolin-6-yl]pyrrolidin-3-yl]acetamide is N#Cc1ncn(CC(=O)N[C@H]2CCN(c3ccc4nc(C(F)(F)F)ccc4c3)C2)n1.
What is the InChIKey of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-[2-(trifluoromethyl)quinolin-6-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is PISLKRMQBAKLCY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16F3N7O/c20-19(21,22)16-4-1-12-7-14(2-3-15(12)26-16)28-6-5-13(9-28)25-18(30)10-29-11-24-17(8-23)27-29/h1-4,7,11,13H,5-6,9-10H2,(H,25,30)/t13-/m0/s1.
What are the key properties of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-[2-(trifluoromethyl)quinolin-6-yl]pyrrolidin-3-yl]acetamide?
2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1-[2-(trifluoromethyl)quinolin-6-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 415.38 g/mol, XLogP of 2.11, 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-(trifluoromethyl)quinolin-6-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 177199247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).