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

C17H15F3N6O2 — CID 177051374

IUPACN-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cc(-c2cc3n(n2)CC[C@@H]3NC(=O)c2cnn(C(F)(F)F)c2)ccn1
InChIInChI=1S/C17H15F3N6O2/c1-28-15-6-10(2-4-21-15)13-7-14-12(3-5-25(14)24-13)23-16(27)11-8-22-26(9-11)17(18,19)20/h2,4,6-9,12H,3,5H2,1H3,(H,23,27)/t12-/m0/s1
InChIKeyFCJLOIARQZGRFF-LBPRGKRZSA-N
MW392.34 g/mol
LogP2.50
Rot. Bonds4

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

N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 177051374) has the molecular formula C17H15F3N6O2 and a molecular weight of 392.34 g/mol. Its IUPAC name is N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID177051374
Molecular FormulaC17H15F3N6O2
Molecular Weight392.34 g/mol
Exact Mass392.12
IUPAC NameN-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cc(-c2cc3n(n2)CC[C@@H]3NC(=O)c2cnn(C(F)(F)F)c2)ccn1
InChIInChI=1S/C17H15F3N6O2/c1-28-15-6-10(2-4-21-15)13-7-14-12(3-5-25(14)24-13)23-16(27)11-8-22-26(9-11)17(18,19)20/h2,4,6-9,12H,3,5H2,1H3,(H,23,27)/t12-/m0/s1
InChIKeyFCJLOIARQZGRFF-LBPRGKRZSA-N
XLogP2.50
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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]-1-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-(trifluoromethyl)pyrazole-4-carboxamide (CID 177051374) is N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-(trifluoromethyl)pyrazole-4-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]-1-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-(trifluoromethyl)pyrazole-4-carboxamide is COc1cc(-c2cc3n(n2)CC[C@@H]3NC(=O)c2cnn(C(F)(F)F)c2)ccn1.
What is the InChIKey of N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is FCJLOIARQZGRFF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15F3N6O2/c1-28-15-6-10(2-4-21-15)13-7-14-12(3-5-25(14)24-13)23-16(27)11-8-22-26(9-11)17(18,19)20/h2,4,6-9,12H,3,5H2,1H3,(H,23,27)/t12-/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]-1-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 392.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]-1-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 177051374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).