N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide

C35H36F3N7O4S — CID 176758004

IUPACN-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
SMILESC=C(CN(C)C1COC1)C(=O)N(C)Cc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2csc(C(F)(F)F)n2)c1
InChIInChI=1S/C35H36F3N7O4S/c1-5-44-31-26(15-39-45(31)24-12-7-6-8-13-24)28(29(33(44)48)41-30(46)27-20-50-34(40-27)35(36,37)38)23-11-9-10-22(14-23)17-43(4)32(47)21(2)16-42(3)25-18-49-19-25/h6-15,20,25,28-29H,2,5,16-19H2,1,3-4H3,(H,41,46)/t28-,29+/m1/s1
InChIKeyMRPCPAFNDBGJLE-WDYNHAJCSA-N
MW707.78 g/mol
LogP4.49
Rot. Bonds11

About N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide

N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide (PubChem CID 176758004) has the molecular formula C35H36F3N7O4S and a molecular weight of 707.78 g/mol. Its IUPAC name is N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
PubChem CID176758004
Molecular FormulaC35H36F3N7O4S
Molecular Weight707.78 g/mol
Exact Mass707.25
IUPAC NameN-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
SMILESC=C(CN(C)C1COC1)C(=O)N(C)Cc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2csc(C(F)(F)F)n2)c1
InChIInChI=1S/C35H36F3N7O4S/c1-5-44-31-26(15-39-45(31)24-12-7-6-8-13-24)28(29(33(44)48)41-30(46)27-20-50-34(40-27)35(36,37)38)23-11-9-10-22(14-23)17-43(4)32(47)21(2)16-42(3)25-18-49-19-25/h6-15,20,25,28-29H,2,5,16-19H2,1,3-4H3,(H,41,46)/t28-,29+/m1/s1
InChIKeyMRPCPAFNDBGJLE-WDYNHAJCSA-N
XLogP4.49
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.78
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide
CID 176758146
1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(1,3-oxazinan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide
CID 177014266
N-[(4R)-7-ethyl-4-[3-[[[2-methylidene-3-[methyl(oxetan-3-yl)amino]butanoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide
CID 177014145
N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[(E)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
CID 176758230
N-[(4R,5S)-7-ethyl-4-[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide
CID 176758255
N-[(4S,5R)-7-ethyl-4-[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176758098
N-[(4R,5S)-7-ethyl-4-[3-[[2-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
CID 176758301
methyl 3-[(4R)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]benzoate
CID 177014753
N-(7-ethyl-6-oxo-1,4-diphenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide
CID 177014402
N-[(4S,5R)-7-ethyl-6-oxo-1,4-diphenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
CID 176758290
[3-[7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-hydroxyazanium
CID 177014719
N-[(4R,5S)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176758334

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide (CID 176758004) is N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide is C=C(CN(C)C1COC1)C(=O)N(C)Cc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2csc(C(F)(F)F)n2)c1.
What is the InChIKey of N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MRPCPAFNDBGJLE-WDYNHAJCSA-N. The full InChI is InChI=1S/C35H36F3N7O4S/c1-5-44-31-26(15-39-45(31)24-12-7-6-8-13-24)28(29(33(44)48)41-30(46)27-20-50-34(40-27)35(36,37)38)23-11-9-10-22(14-23)17-43(4)32(47)21(2)16-42(3)25-18-49-19-25/h6-15,20,25,28-29H,2,5,16-19H2,1,3-4H3,(H,41,46)/t28-,29+/m1/s1.
What are the key properties of N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 707.78 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 176758004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).