N-[(4S,5S)-3-[(3R)-3-cyanomorpholine-4-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C30H33F3N6O5 — CID 176733859

IUPACN-[(4S,5S)-3-[(3R)-3-cyanomorpholine-4-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-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](C2CC2)c2c(C(=O)N3CCOC[C@H]3C#N)nn(C3CCOCC3)c21
InChIInChI=1S/C30H33F3N6O5/c1-2-37-27-23(25(36-39(27)20-8-11-43-12-9-20)29(42)38-10-13-44-16-21(38)15-34)22(17-6-7-17)24(28(37)41)35-26(40)18-4-3-5-19(14-18)30(31,32)33/h3-5,14,17,20-22,24H,2,6-13,16H2,1H3,(H,35,40)/t21-,22+,24+/m1/s1
InChIKeyVMNSTQYXEPUSQN-GPXNEJASSA-N
MW614.63 g/mol
LogP3.28
Rot. Bonds6

About N-[(4S,5S)-3-[(3R)-3-cyanomorpholine-4-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[(4S,5S)-3-[(3R)-3-cyanomorpholine-4-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 176733859) has the molecular formula C30H33F3N6O5 and a molecular weight of 614.63 g/mol. Its IUPAC name is N-[(4S,5S)-3-[(3R)-3-cyanomorpholine-4-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(4S,5S)-3-[(3R)-3-cyanomorpholine-4-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
PubChem CID176733859
Molecular FormulaC30H33F3N6O5
Molecular Weight614.63 g/mol
Exact Mass614.25
IUPAC NameN-[(4S,5S)-3-[(3R)-3-cyanomorpholine-4-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-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](C2CC2)c2c(C(=O)N3CCOC[C@H]3C#N)nn(C3CCOCC3)c21
InChIInChI=1S/C30H33F3N6O5/c1-2-37-27-23(25(36-39(27)20-8-11-43-12-9-20)29(42)38-10-13-44-16-21(38)15-34)22(17-6-7-17)24(28(37)41)35-26(40)18-4-3-5-19(14-18)30(31,32)33/h3-5,14,17,20-22,24H,2,6-13,16H2,1H3,(H,35,40)/t21-,22+,24+/m1/s1
InChIKeyVMNSTQYXEPUSQN-GPXNEJASSA-N
XLogP3.28
TPSA129.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.63
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(4S,5S)-3-[(3R)-3-cyanomorpholine-4-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[(4S,5S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176733911
N-[(4S,5S)-3-(5-cyano-2,3-dihydropyrrole-1-carbonyl)-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176733908
(4R,5R)-N-(cyanomethyl)-N,4-dicyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
CID 176733878
(4R,5R)-N-(1-cyanoethyl)-4-cyclopropyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
CID 176733888
(4S,5S)-N-[(1R)-1-cyano-3-[methyl(oxetan-3-yl)amino]propyl]-4-cyclopropyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
CID 176734092
(4S,5S)-N-(cyanomethyl)-4-cyclopentyl-N-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide;molecular hydrogen
CID 177013088
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
3-cyano-N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 176734117
(4S,5S)-N-but-3-yn-2-yl-4-cyclobutyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
CID 177013672
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)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 176733965
N-[(4S,5S)-3-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide
CID 176734096

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-3-[(3R)-3-cyanomorpholine-4-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(4S,5S)-3-[(3R)-3-cyanomorpholine-4-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 176733859) is N-[(4S,5S)-3-[(3R)-3-cyanomorpholine-4-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(4S,5S)-3-[(3R)-3-cyanomorpholine-4-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(4S,5S)-3-[(3R)-3-cyanomorpholine-4-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-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](C2CC2)c2c(C(=O)N3CCOC[C@H]3C#N)nn(C3CCOCC3)c21.
What is the InChIKey of N-[(4S,5S)-3-[(3R)-3-cyanomorpholine-4-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is VMNSTQYXEPUSQN-GPXNEJASSA-N. The full InChI is InChI=1S/C30H33F3N6O5/c1-2-37-27-23(25(36-39(27)20-8-11-43-12-9-20)29(42)38-10-13-44-16-21(38)15-34)22(17-6-7-17)24(28(37)41)35-26(40)18-4-3-5-19(14-18)30(31,32)33/h3-5,14,17,20-22,24H,2,6-13,16H2,1H3,(H,35,40)/t21-,22+,24+/m1/s1.
What are the key properties of N-[(4S,5S)-3-[(3R)-3-cyanomorpholine-4-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
N-[(4S,5S)-3-[(3R)-3-cyanomorpholine-4-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 614.63 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-3-[(3R)-3-cyanomorpholine-4-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176733859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).