2-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[1-(4-cyclopropylphenyl)-4-ethyl-3-(3-methylpentyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethenone

C31H36F3N5O — CID 176942892

IUPAC2-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[1-(4-cyclopropylphenyl)-4-ethyl-3-(3-methylpentyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethenone
SMILESCCC(C)CCc1nn(-c2ccc(C3CC3)cc2)c2c1C(CC)N(C(=C=O)c1cnc(C(F)(F)F)cc1N)CC2
InChIInChI=1S/C31H36F3N5O/c1-4-19(3)6-13-25-30-26(5-2)38(28(18-40)23-17-36-29(16-24(23)35)31(32,33)34)15-14-27(30)39(37-25)22-11-9-21(10-12-22)20-7-8-20/h9-12,16-17,19-20,26H,4-8,13-15H2,1-3H3,(H2,35,36)
InChIKeyJVMCNEPYXVONTR-UHFFFAOYSA-N
MW551.66 g/mol
LogP6.91
Rot. Bonds9

About 2-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[1-(4-cyclopropylphenyl)-4-ethyl-3-(3-methylpentyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethenone

2-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[1-(4-cyclopropylphenyl)-4-ethyl-3-(3-methylpentyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethenone (PubChem CID 176942892) has the molecular formula C31H36F3N5O and a molecular weight of 551.66 g/mol. Its IUPAC name is 2-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[1-(4-cyclopropylphenyl)-4-ethyl-3-(3-methylpentyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethenone.

Molecular Properties

Compound Name2-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[1-(4-cyclopropylphenyl)-4-ethyl-3-(3-methylpentyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethenone
PubChem CID176942892
Molecular FormulaC31H36F3N5O
Molecular Weight551.66 g/mol
Exact Mass551.29
IUPAC Name2-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[1-(4-cyclopropylphenyl)-4-ethyl-3-(3-methylpentyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethenone
SMILESCCC(C)CCc1nn(-c2ccc(C3CC3)cc2)c2c1C(CC)N(C(=C=O)c1cnc(C(F)(F)F)cc1N)CC2
InChIInChI=1S/C31H36F3N5O/c1-4-19(3)6-13-25-30-26(5-2)38(28(18-40)23-17-36-29(16-24(23)35)31(32,33)34)15-14-27(30)39(37-25)22-11-9-21(10-12-22)20-7-8-20/h9-12,16-17,19-20,26H,4-8,13-15H2,1-3H3,(H2,35,36)
InChIKeyJVMCNEPYXVONTR-UHFFFAOYSA-N
XLogP6.91
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[1-(4-cyclopropylphenyl)-4-ethyl-3-(3-methylpentyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethenone?
The IUPAC name of 2-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[1-(4-cyclopropylphenyl)-4-ethyl-3-(3-methylpentyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethenone (CID 176942892) is 2-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[1-(4-cyclopropylphenyl)-4-ethyl-3-(3-methylpentyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethenone.
What is the SMILES notation for 2-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[1-(4-cyclopropylphenyl)-4-ethyl-3-(3-methylpentyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethenone?
The canonical SMILES for 2-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[1-(4-cyclopropylphenyl)-4-ethyl-3-(3-methylpentyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethenone is CCC(C)CCc1nn(-c2ccc(C3CC3)cc2)c2c1C(CC)N(C(=C=O)c1cnc(C(F)(F)F)cc1N)CC2.
What is the InChIKey of 2-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[1-(4-cyclopropylphenyl)-4-ethyl-3-(3-methylpentyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethenone?
The InChIKey is JVMCNEPYXVONTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O/c1-4-19(3)6-13-25-30-26(5-2)38(28(18-40)23-17-36-29(16-24(23)35)31(32,33)34)15-14-27(30)39(37-25)22-11-9-21(10-12-22)20-7-8-20/h9-12,16-17,19-20,26H,4-8,13-15H2,1-3H3,(H2,35,36).
What are the key properties of 2-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[1-(4-cyclopropylphenyl)-4-ethyl-3-(3-methylpentyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethenone?
2-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[1-(4-cyclopropylphenyl)-4-ethyl-3-(3-methylpentyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethenone has a molecular weight of 551.66 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[1-(4-cyclopropylphenyl)-4-ethyl-3-(3-methylpentyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethenone is sourced from PubChem (CID 176942892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).