(3R)-N-[(5S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)piperidine-1-carboxamide

C33H33F4N7O3 — CID 176733931

IUPAC(3R)-N-[(5S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)piperidine-1-carboxamide
SMILESCCN1C(=O)[C@@H](NC(=O)N2CCC[C@@H](C(F)(F)F)C2)C(c2ccc(F)cc2)c2c(C(=O)N3CCC[C@H]3C#N)nn(-c3ccccc3)c21
InChIInChI=1S/C33H33F4N7O3/c1-2-42-29-26(28(31(46)43-17-7-11-24(43)18-38)40-44(29)23-9-4-3-5-10-23)25(20-12-14-22(34)15-13-20)27(30(42)45)39-32(47)41-16-6-8-21(19-41)33(35,36)37/h3-5,9-10,12-15,21,24-25,27H,2,6-8,11,16-17,19H2,1H3,(H,39,47)/t21-,24+,25?,27+/m1/s1
InChIKeyVQOCVYSONFZUPZ-RRKJICIJSA-N
MW651.67 g/mol
LogP4.99
Rot. Bonds5

About (3R)-N-[(5S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)piperidine-1-carboxamide

(3R)-N-[(5S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)piperidine-1-carboxamide (PubChem CID 176733931) has the molecular formula C33H33F4N7O3 and a molecular weight of 651.67 g/mol. Its IUPAC name is (3R)-N-[(5S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(5S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)piperidine-1-carboxamide
PubChem CID176733931
Molecular FormulaC33H33F4N7O3
Molecular Weight651.67 g/mol
Exact Mass651.26
IUPAC Name(3R)-N-[(5S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)piperidine-1-carboxamide
SMILESCCN1C(=O)[C@@H](NC(=O)N2CCC[C@@H](C(F)(F)F)C2)C(c2ccc(F)cc2)c2c(C(=O)N3CCC[C@H]3C#N)nn(-c3ccccc3)c21
InChIInChI=1S/C33H33F4N7O3/c1-2-42-29-26(28(31(46)43-17-7-11-24(43)18-38)40-44(29)23-9-4-3-5-10-23)25(20-12-14-22(34)15-13-20)27(30(42)45)39-32(47)41-16-6-8-21(19-41)33(35,36)37/h3-5,9-10,12-15,21,24-25,27H,2,6-8,11,16-17,19H2,1H3,(H,39,47)/t21-,24+,25?,27+/m1/s1
InChIKeyVQOCVYSONFZUPZ-RRKJICIJSA-N
XLogP4.99
TPSA114.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.67
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[(5S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)piperidine-1-carboxamide with MolForge

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Related Compounds

N-[(4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155937487
3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 137084692
US12409171, Name RG-0007413
CID 155415365
US12409171, Name RG-0008861
CID 155424135
US12409171, Name RG-0013807
CID 155424218
US12409171, Name RG-0008875
CID 155424234
US12409171, Name RG-0014169
CID 155424241
US12409171, Name RG-0014060
CID 155424286
US12409171, Name RG-0014163
CID 155424297
US12409171, Name RG-0014051
CID 155424327
N-[3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155424329
US12409171, Name RG-0014057
CID 155424448

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(5S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)piperidine-1-carboxamide?
The IUPAC name of (3R)-N-[(5S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)piperidine-1-carboxamide (CID 176733931) is (3R)-N-[(5S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)piperidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[(5S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)piperidine-1-carboxamide?
The canonical SMILES for (3R)-N-[(5S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)piperidine-1-carboxamide is CCN1C(=O)[C@@H](NC(=O)N2CCC[C@@H](C(F)(F)F)C2)C(c2ccc(F)cc2)c2c(C(=O)N3CCC[C@H]3C#N)nn(-c3ccccc3)c21.
What is the InChIKey of (3R)-N-[(5S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)piperidine-1-carboxamide?
The InChIKey is VQOCVYSONFZUPZ-RRKJICIJSA-N. The full InChI is InChI=1S/C33H33F4N7O3/c1-2-42-29-26(28(31(46)43-17-7-11-24(43)18-38)40-44(29)23-9-4-3-5-10-23)25(20-12-14-22(34)15-13-20)27(30(42)45)39-32(47)41-16-6-8-21(19-41)33(35,36)37/h3-5,9-10,12-15,21,24-25,27H,2,6-8,11,16-17,19H2,1H3,(H,39,47)/t21-,24+,25?,27+/m1/s1.
What are the key properties of (3R)-N-[(5S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)piperidine-1-carboxamide?
(3R)-N-[(5S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)piperidine-1-carboxamide has a molecular weight of 651.67 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(5S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)piperidine-1-carboxamide is sourced from PubChem (CID 176733931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).