(5S,7S)-N-cyclopropyl-N-(2,2-difluoroethyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

C17H17F3N4O — CID 134563913

IUPAC(5S,7S)-N-cyclopropyl-N-(2,2-difluoroethyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N(CC(F)F)C1CC1
InChIInChI=1S/C17H17F3N4O/c18-12-8-13(10-4-2-1-3-5-10)24-16(12)21-15(22-24)17(25)23(9-14(19)20)11-6-7-11/h1-5,11-14H,6-9H2/t12-,13-/m0/s1
InChIKeyAPFACLBPYMKNAB-STQMWFEESA-N
MW350.34 g/mol
LogP3.15
Rot. Bonds5

About (5S,7S)-N-cyclopropyl-N-(2,2-difluoroethyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

(5S,7S)-N-cyclopropyl-N-(2,2-difluoroethyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 134563913) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is (5S,7S)-N-cyclopropyl-N-(2,2-difluoroethyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-cyclopropyl-N-(2,2-difluoroethyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
PubChem CID134563913
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name(5S,7S)-N-cyclopropyl-N-(2,2-difluoroethyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N(CC(F)F)C1CC1
InChIInChI=1S/C17H17F3N4O/c18-12-8-13(10-4-2-1-3-5-10)24-16(12)21-15(22-24)17(25)23(9-14(19)20)11-6-7-11/h1-5,11-14H,6-9H2/t12-,13-/m0/s1
InChIKeyAPFACLBPYMKNAB-STQMWFEESA-N
XLogP3.15
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S,7S)-N-cyclopropyl-N-(2,2-difluoroethyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-cyclopropyl-N-(2,2-difluoroethyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The IUPAC name of (5S,7S)-N-cyclopropyl-N-(2,2-difluoroethyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 134563913) is (5S,7S)-N-cyclopropyl-N-(2,2-difluoroethyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.
What is the SMILES notation for (5S,7S)-N-cyclopropyl-N-(2,2-difluoroethyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The canonical SMILES for (5S,7S)-N-cyclopropyl-N-(2,2-difluoroethyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is O=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N(CC(F)F)C1CC1.
What is the InChIKey of (5S,7S)-N-cyclopropyl-N-(2,2-difluoroethyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The InChIKey is APFACLBPYMKNAB-STQMWFEESA-N. The full InChI is InChI=1S/C17H17F3N4O/c18-12-8-13(10-4-2-1-3-5-10)24-16(12)21-15(22-24)17(25)23(9-14(19)20)11-6-7-11/h1-5,11-14H,6-9H2/t12-,13-/m0/s1.
What are the key properties of (5S,7S)-N-cyclopropyl-N-(2,2-difluoroethyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
(5S,7S)-N-cyclopropyl-N-(2,2-difluoroethyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide has a molecular weight of 350.34 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-cyclopropyl-N-(2,2-difluoroethyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 134563913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).