methyl 3-[(4R)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]benzoate

C30H25F3N4O4 — CID 177014753

IUPACmethyl 3-[(4R)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]benzoate
SMILESCCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2cccc(C(=O)OC)c2)c2cnn(-c3ccccc3)c21
InChIInChI=1S/C30H25F3N4O4/c1-3-36-27-23(17-34-37(27)22-13-5-4-6-14-22)24(18-9-7-11-20(15-18)29(40)41-2)25(28(36)39)35-26(38)19-10-8-12-21(16-19)30(31,32)33/h4-17,24-25H,3H2,1-2H3,(H,35,38)/t24-,25?/m1/s1
InChIKeyLWFWYYUZCRQSMB-IKOFQBKESA-N
MW562.55 g/mol
LogP4.97
Rot. Bonds6

About methyl 3-[(4R)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]benzoate

methyl 3-[(4R)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]benzoate (PubChem CID 177014753) has the molecular formula C30H25F3N4O4 and a molecular weight of 562.55 g/mol. Its IUPAC name is methyl 3-[(4R)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4R)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]benzoate
PubChem CID177014753
Molecular FormulaC30H25F3N4O4
Molecular Weight562.55 g/mol
Exact Mass562.18
IUPAC Namemethyl 3-[(4R)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]benzoate
SMILESCCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2cccc(C(=O)OC)c2)c2cnn(-c3ccccc3)c21
InChIInChI=1S/C30H25F3N4O4/c1-3-36-27-23(17-34-37(27)22-13-5-4-6-14-22)24(18-9-7-11-20(15-18)29(40)41-2)25(28(36)39)35-26(38)19-10-8-12-21(16-19)30(31,32)33/h4-17,24-25H,3H2,1-2H3,(H,35,38)/t24-,25?/m1/s1
InChIKeyLWFWYYUZCRQSMB-IKOFQBKESA-N
XLogP4.97
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(4R)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]benzoate with MolForge

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Related Compounds

[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-[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
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-[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-(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-[(4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 164609176
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)-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
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
methyl 2-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylcarbamoyl]cyclopentene-1-carboxylate
CID 176733731

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4R)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]benzoate?
The IUPAC name of 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) is methyl 3-[(4R)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]benzoate.
What is the SMILES notation for methyl 3-[(4R)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]benzoate?
The canonical SMILES for methyl 3-[(4R)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]benzoate is CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2cccc(C(=O)OC)c2)c2cnn(-c3ccccc3)c21.
What is the InChIKey of methyl 3-[(4R)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]benzoate?
The InChIKey is LWFWYYUZCRQSMB-IKOFQBKESA-N. The full InChI is InChI=1S/C30H25F3N4O4/c1-3-36-27-23(17-34-37(27)22-13-5-4-6-14-22)24(18-9-7-11-20(15-18)29(40)41-2)25(28(36)39)35-26(38)19-10-8-12-21(16-19)30(31,32)33/h4-17,24-25H,3H2,1-2H3,(H,35,38)/t24-,25?/m1/s1.
What are the key properties of methyl 3-[(4R)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]benzoate?
methyl 3-[(4R)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]benzoate has a molecular weight of 562.55 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4R)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]benzoate is sourced from PubChem (CID 177014753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).