N-[3-[(4R,5S)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide

C35H33F3N6O3 — CID 176758070

IUPACN-[3-[(4R,5S)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide
SMILESCCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2cccc(NC(=O)C3=CCCN(C)C3)c2)c2cnn(-c3ccccc3)c21
InChIInChI=1S/C35H33F3N6O3/c1-3-43-33-28(20-39-44(33)27-15-5-4-6-16-27)29(22-10-8-14-26(19-22)40-32(46)24-12-9-17-42(2)21-24)30(34(43)47)41-31(45)23-11-7-13-25(18-23)35(36,37)38/h4-8,10-16,18-20,29-30H,3,9,17,21H2,1-2H3,(H,40,46)(H,41,45)/t29-,30+/m1/s1
InChIKeyKABXIOGLNMEBML-IHLOFXLRSA-N
MW642.68 g/mol
LogP5.39
Rot. Bonds7

About N-[3-[(4R,5S)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide

N-[3-[(4R,5S)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide (PubChem CID 176758070) has the molecular formula C35H33F3N6O3 and a molecular weight of 642.68 g/mol. Its IUPAC name is N-[3-[(4R,5S)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R,5S)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide
PubChem CID176758070
Molecular FormulaC35H33F3N6O3
Molecular Weight642.68 g/mol
Exact Mass642.26
IUPAC NameN-[3-[(4R,5S)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide
SMILESCCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2cccc(NC(=O)C3=CCCN(C)C3)c2)c2cnn(-c3ccccc3)c21
InChIInChI=1S/C35H33F3N6O3/c1-3-43-33-28(20-39-44(33)27-15-5-4-6-16-27)29(22-10-8-14-26(19-22)40-32(46)24-12-9-17-42(2)21-24)30(34(43)47)41-31(45)23-11-7-13-25(18-23)35(36,37)38/h4-8,10-16,18-20,29-30H,3,9,17,21H2,1-2H3,(H,40,46)(H,41,45)/t29-,30+/m1/s1
InChIKeyKABXIOGLNMEBML-IHLOFXLRSA-N
XLogP5.39
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.68
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(4R,5S)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide with MolForge

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Related Compounds

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
[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-[(4S,5S)-4-[3-(cyclopentene-1-carbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176758080
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
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-[(4S,5R)-4-[3-[[(2R)-2-chloro-2-fluoroacetyl]amino]phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176758036
N-[7-ethyl-4-[2-[[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 176758006
N-[(4S,5R)-4-[3-(ethenylsulfonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176757973
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
N-[(5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;molecular hydrogen;N-phenylcyclobutene-1-carboxamide
CID 177014915
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,5S)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide?
The IUPAC name of N-[3-[(4R,5S)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide (CID 176758070) is N-[3-[(4R,5S)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide.
What is the SMILES notation for N-[3-[(4R,5S)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide?
The canonical SMILES for N-[3-[(4R,5S)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide is CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2cccc(NC(=O)C3=CCCN(C)C3)c2)c2cnn(-c3ccccc3)c21.
What is the InChIKey of N-[3-[(4R,5S)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide?
The InChIKey is KABXIOGLNMEBML-IHLOFXLRSA-N. The full InChI is InChI=1S/C35H33F3N6O3/c1-3-43-33-28(20-39-44(33)27-15-5-4-6-16-27)29(22-10-8-14-26(19-22)40-32(46)24-12-9-17-42(2)21-24)30(34(43)47)41-31(45)23-11-7-13-25(18-23)35(36,37)38/h4-8,10-16,18-20,29-30H,3,9,17,21H2,1-2H3,(H,40,46)(H,41,45)/t29-,30+/m1/s1.
What are the key properties of N-[3-[(4R,5S)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide?
N-[3-[(4R,5S)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide has a molecular weight of 642.68 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R,5S)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide is sourced from PubChem (CID 176758070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).