N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide

C17H16F3N7O2 — CID 177051445

IUPACN-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(-c2cc3n(n2)CC[C@@H]3NC(=O)c2nc(C(F)(F)F)nn2C)ccn1
InChIInChI=1S/C17H16F3N7O2/c1-26-14(23-16(25-26)17(18,19)20)15(28)22-10-4-6-27-12(10)8-11(24-27)9-3-5-21-13(7-9)29-2/h3,5,7-8,10H,4,6H2,1-2H3,(H,22,28)/t10-/m0/s1
InChIKeyIDISNWASBNLVII-JTQLQIEISA-N
MW407.36 g/mol
LogP1.98
Rot. Bonds4

About N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide

N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 177051445) has the molecular formula C17H16F3N7O2 and a molecular weight of 407.36 g/mol. Its IUPAC name is N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide
PubChem CID177051445
Molecular FormulaC17H16F3N7O2
Molecular Weight407.36 g/mol
Exact Mass407.13
IUPAC NameN-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(-c2cc3n(n2)CC[C@@H]3NC(=O)c2nc(C(F)(F)F)nn2C)ccn1
InChIInChI=1S/C17H16F3N7O2/c1-26-14(23-16(25-26)17(18,19)20)15(28)22-10-4-6-27-12(10)8-11(24-27)9-3-5-21-13(7-9)29-2/h3,5,7-8,10H,4,6H2,1-2H3,(H,22,28)/t10-/m0/s1
InChIKeyIDISNWASBNLVII-JTQLQIEISA-N
XLogP1.98
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide (CID 177051445) is N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide is COc1cc(-c2cc3n(n2)CC[C@@H]3NC(=O)c2nc(C(F)(F)F)nn2C)ccn1.
What is the InChIKey of N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is IDISNWASBNLVII-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16F3N7O2/c1-26-14(23-16(25-26)17(18,19)20)15(28)22-10-4-6-27-12(10)8-11(24-27)9-3-5-21-13(7-9)29-2/h3,5,7-8,10H,4,6H2,1-2H3,(H,22,28)/t10-/m0/s1.
What are the key properties of N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide?
N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 407.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 177051445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).