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

C17H16F3N7O2 — CID 177051596

IUPAC5-methoxy-2-methyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1,2,4-triazole-3-carboxamide
SMILESCOc1nc(C(=O)N[C@H]2CCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)n(C)n1
InChIInChI=1S/C17H16F3N7O2/c1-26-14(23-16(25-26)29-2)15(28)22-10-4-6-27-12(10)8-11(24-27)9-3-5-21-13(7-9)17(18,19)20/h3,5,7-8,10H,4,6H2,1-2H3,(H,22,28)/t10-/m0/s1
InChIKeyJLVFFUSJIXOOOX-JTQLQIEISA-N
MW407.36 g/mol
LogP1.98
Rot. Bonds4

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

5-methoxy-2-methyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 177051596) has the molecular formula C17H16F3N7O2 and a molecular weight of 407.36 g/mol. Its IUPAC name is 5-methoxy-2-methyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-methoxy-2-methyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1,2,4-triazole-3-carboxamide
PubChem CID177051596
Molecular FormulaC17H16F3N7O2
Molecular Weight407.36 g/mol
Exact Mass407.13
IUPAC Name5-methoxy-2-methyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1,2,4-triazole-3-carboxamide
SMILESCOc1nc(C(=O)N[C@H]2CCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)n(C)n1
InChIInChI=1S/C17H16F3N7O2/c1-26-14(23-16(25-26)29-2)15(28)22-10-4-6-27-12(10)8-11(24-27)9-3-5-21-13(7-9)17(18,19)20/h3,5,7-8,10H,4,6H2,1-2H3,(H,22,28)/t10-/m0/s1
InChIKeyJLVFFUSJIXOOOX-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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-methoxy-2-methyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1,2,4-triazole-3-carboxamide (CID 177051596) is 5-methoxy-2-methyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-methoxy-2-methyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-methoxy-2-methyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1,2,4-triazole-3-carboxamide is COc1nc(C(=O)N[C@H]2CCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)n(C)n1.
What is the InChIKey of 5-methoxy-2-methyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is JLVFFUSJIXOOOX-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16F3N7O2/c1-26-14(23-16(25-26)29-2)15(28)22-10-4-6-27-12(10)8-11(24-27)9-3-5-21-13(7-9)17(18,19)20/h3,5,7-8,10H,4,6H2,1-2H3,(H,22,28)/t10-/m0/s1.
What are the key properties of 5-methoxy-2-methyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1,2,4-triazole-3-carboxamide?
5-methoxy-2-methyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-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 5-methoxy-2-methyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 177051596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).