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

C34H27BrF4N6O3 — CID 176757646

IUPACN-[(4S,5S)-1-(3-bromophenyl)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C(=O)N3CCC[C@H]3C#N)nn(-c3cccc(Br)c3)c21
InChIInChI=1S/C34H27BrF4N6O3/c1-2-43-31-27(29(33(48)44-15-5-10-25(44)18-40)42-45(31)24-9-4-8-22(35)17-24)26(19-11-13-23(36)14-12-19)28(32(43)47)41-30(46)20-6-3-7-21(16-20)34(37,38)39/h3-4,6-9,11-14,16-17,25-26,28H,2,5,10,15H2,1H3,(H,41,46)/t25-,26-,28-/m0/s1
InChIKeyAELMDICDIAJTGR-NSVAZKTRSA-N
MW723.53 g/mol
LogP6.22
Rot. Bonds6

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

N-[(4S,5S)-1-(3-bromophenyl)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 176757646) has the molecular formula C34H27BrF4N6O3 and a molecular weight of 723.53 g/mol. Its IUPAC name is N-[(4S,5S)-1-(3-bromophenyl)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(4S,5S)-1-(3-bromophenyl)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
PubChem CID176757646
Molecular FormulaC34H27BrF4N6O3
Molecular Weight723.53 g/mol
Exact Mass722.13
IUPAC NameN-[(4S,5S)-1-(3-bromophenyl)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C(=O)N3CCC[C@H]3C#N)nn(-c3cccc(Br)c3)c21
InChIInChI=1S/C34H27BrF4N6O3/c1-2-43-31-27(29(33(48)44-15-5-10-25(44)18-40)42-45(31)24-9-4-8-22(35)17-24)26(19-11-13-23(36)14-12-19)28(32(43)47)41-30(46)20-6-3-7-21(16-20)34(37,38)39/h3-4,6-9,11-14,16-17,25-26,28H,2,5,10,15H2,1H3,(H,41,46)/t25-,26-,28-/m0/s1
InChIKeyAELMDICDIAJTGR-NSVAZKTRSA-N
XLogP6.22
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.53
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[3-(2-cyanopyrrolidine-1-carbonyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]piperidine-1-carboxamide
CID 177013366
(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
N-[(4S,5S)-3-[(2S)-2-cyano-4-methylidenepyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 177013262
(4S,5S)-N-[(1R)-1-cyano-3-hydroxypropyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
CID 176733780
N-[(4S,5S)-3-[(1S)-1-(cyanoamino)ethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176733985
N-[(4S,5S)-3-[(2R,3S)-2-cyano-3-methoxypyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176733839
N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(piperidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155424286
(4S,5S)-N-[(1S)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
CID 176733794
N-[(4S,5S)-3-(acetamidomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155424551
(4S,5S)-N-[(1R)-1-cyano-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
CID 176733803
(4S,5S)-N-(cyanomethyl)-N,1-dicyclopropyl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
CID 176733835
[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl acetate
CID 155424133

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-1-(3-bromophenyl)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(4S,5S)-1-(3-bromophenyl)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 176757646) is N-[(4S,5S)-1-(3-bromophenyl)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(4S,5S)-1-(3-bromophenyl)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(4S,5S)-1-(3-bromophenyl)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C(=O)N3CCC[C@H]3C#N)nn(-c3cccc(Br)c3)c21.
What is the InChIKey of N-[(4S,5S)-1-(3-bromophenyl)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is AELMDICDIAJTGR-NSVAZKTRSA-N. The full InChI is InChI=1S/C34H27BrF4N6O3/c1-2-43-31-27(29(33(48)44-15-5-10-25(44)18-40)42-45(31)24-9-4-8-22(35)17-24)26(19-11-13-23(36)14-12-19)28(32(43)47)41-30(46)20-6-3-7-21(16-20)34(37,38)39/h3-4,6-9,11-14,16-17,25-26,28H,2,5,10,15H2,1H3,(H,41,46)/t25-,26-,28-/m0/s1.
What are the key properties of N-[(4S,5S)-1-(3-bromophenyl)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
N-[(4S,5S)-1-(3-bromophenyl)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 723.53 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-1-(3-bromophenyl)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176757646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).