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

C27H31F3N4O — CID 46880449

IUPAC(2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide
SMILESCCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H31F3N4O/c1-4-34-23-16-17-33(25(26(35)31-3)20-8-6-5-7-9-20)22(24(23)18(2)32-34)15-12-19-10-13-21(14-11-19)27(28,29)30/h5-11,13-14,22,25H,4,12,15-17H2,1-3H3,(H,31,35)/t22-,25+/m0/s1
InChIKeyVDTFQQQTVJPZLY-WIOPSUGQSA-N
MW484.57 g/mol
LogP5.25
Rot. Bonds7

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

(2R)-2-[(4S)-1-ethyl-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 46880449) has the molecular formula C27H31F3N4O and a molecular weight of 484.57 g/mol. Its IUPAC name is (2R)-2-[(4S)-1-ethyl-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 Name(2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide
PubChem CID46880449
Molecular FormulaC27H31F3N4O
Molecular Weight484.57 g/mol
Exact Mass484.24
IUPAC Name(2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide
SMILESCCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H31F3N4O/c1-4-34-23-16-17-33(25(26(35)31-3)20-8-6-5-7-9-20)22(24(23)18(2)32-34)15-12-19-10-13-21(14-11-19)27(28,29)30/h5-11,13-14,22,25H,4,12,15-17H2,1-3H3,(H,31,35)/t22-,25+/m0/s1
InChIKeyVDTFQQQTVJPZLY-WIOPSUGQSA-N
XLogP5.25
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-1-ethyl-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 (2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide (CID 46880449) is (2R)-2-[(4S)-1-ethyl-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 (2R)-2-[(4S)-1-ethyl-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 (2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide is CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[(4S)-1-ethyl-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 VDTFQQQTVJPZLY-WIOPSUGQSA-N. The full InChI is InChI=1S/C27H31F3N4O/c1-4-34-23-16-17-33(25(26(35)31-3)20-8-6-5-7-9-20)22(24(23)18(2)32-34)15-12-19-10-13-21(14-11-19)27(28,29)30/h5-11,13-14,22,25H,4,12,15-17H2,1-3H3,(H,31,35)/t22-,25+/m0/s1.
What are the key properties of (2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide?
(2R)-2-[(4S)-1-ethyl-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 484.57 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-1-ethyl-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 46880449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).