2-[1-butyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide

C29H35F3N4O — CID 25063700

IUPAC2-[1-butyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide
SMILESCCCCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H35F3N4O/c1-4-5-18-36-25-17-19-35(27(28(37)33-3)22-9-7-6-8-10-22)24(26(25)20(2)34-36)16-13-21-11-14-23(15-12-21)29(30,31)32/h6-12,14-15,24,27H,4-5,13,16-19H2,1-3H3,(H,33,37)
InChIKeyHSONODQWKIVWPV-UHFFFAOYSA-N
MW512.62 g/mol
LogP6.03
Rot. Bonds9

About 2-[1-butyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide

2-[1-butyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide (PubChem CID 25063700) has the molecular formula C29H35F3N4O and a molecular weight of 512.62 g/mol. Its IUPAC name is 2-[1-butyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[1-butyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide
PubChem CID25063700
Molecular FormulaC29H35F3N4O
Molecular Weight512.62 g/mol
Exact Mass512.28
IUPAC Name2-[1-butyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide
SMILESCCCCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H35F3N4O/c1-4-5-18-36-25-17-19-35(27(28(37)33-3)22-9-7-6-8-10-22)24(26(25)20(2)34-36)16-13-21-11-14-23(15-12-21)29(30,31)32/h6-12,14-15,24,27H,4-5,13,16-19H2,1-3H3,(H,33,37)
InChIKeyHSONODQWKIVWPV-UHFFFAOYSA-N
XLogP6.03
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-butyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide?
The IUPAC name of 2-[1-butyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide (CID 25063700) is 2-[1-butyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide.
What is the SMILES notation for 2-[1-butyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide?
The canonical SMILES for 2-[1-butyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide is CCCCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-butyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide?
The InChIKey is HSONODQWKIVWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O/c1-4-5-18-36-25-17-19-35(27(28(37)33-3)22-9-7-6-8-10-22)24(26(25)20(2)34-36)16-13-21-11-14-23(15-12-21)29(30,31)32/h6-12,14-15,24,27H,4-5,13,16-19H2,1-3H3,(H,33,37).
What are the key properties of 2-[1-butyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide?
2-[1-butyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide has a molecular weight of 512.62 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 25063700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).