N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C34H31F6N5O2 — CID 155424483

IUPACN-[3-[(4,4-difluoropiperidin-1-yl)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(F)cc2)c2c(CN3CCC(F)(F)CC3)nn(-c3ccccc3)c21
InChIInChI=1S/C34H31F6N5O2/c1-2-44-31-28(26(20-43-17-15-33(36,37)16-18-43)42-45(31)25-9-4-3-5-10-25)27(21-11-13-24(35)14-12-21)29(32(44)47)41-30(46)22-7-6-8-23(19-22)34(38,39)40/h3-14,19,27,29H,2,15-18,20H2,1H3,(H,41,46)
InChIKeyXNMFWJJHABPNQE-UHFFFAOYSA-N
MW655.64 g/mol
LogP6.56
Rot. Bonds7

About N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 155424483) has the molecular formula C34H31F6N5O2 and a molecular weight of 655.64 g/mol. Its IUPAC name is N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(4,4-difluoropiperidin-1-yl)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
PubChem CID155424483
Molecular FormulaC34H31F6N5O2
Molecular Weight655.64 g/mol
Exact Mass655.24
IUPAC NameN-[3-[(4,4-difluoropiperidin-1-yl)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(F)cc2)c2c(CN3CCC(F)(F)CC3)nn(-c3ccccc3)c21
InChIInChI=1S/C34H31F6N5O2/c1-2-44-31-28(26(20-43-17-15-33(36,37)16-18-43)42-45(31)25-9-4-3-5-10-25)27(21-11-13-24(35)14-12-21)29(32(44)47)41-30(46)22-7-6-8-23(19-22)34(38,39)40/h3-14,19,27,29H,2,15-18,20H2,1H3,(H,41,46)
InChIKeyXNMFWJJHABPNQE-UHFFFAOYSA-N
XLogP6.56
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.64
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

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
N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(piperazin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155424592
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
N-[7-ethyl-4-(4-fluorophenyl)-3-[[formyl(methyl)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 177013223
[(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,5S)-3-[[(2-chloroacetyl)amino]methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176757789
N-[(4S,5S)-3-[[(2,2-dichloroacetyl)amino]methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176757610
tert-butyl N-[2-[[(5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]ethyl]carbamate
CID 155424140
(E)-4-[[(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]methylamino]-4-oxobut-2-enoic acid
CID 176733667
N-[3-[(ethenylsulfonylamino)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 177013746
methyl (E)-4-[[(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]methylamino]-4-oxobut-2-enoate
CID 176733615
(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-(piperidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 167677560

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 155424483) is N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(F)cc2)c2c(CN3CCC(F)(F)CC3)nn(-c3ccccc3)c21.
What is the InChIKey of N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is XNMFWJJHABPNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F6N5O2/c1-2-44-31-28(26(20-43-17-15-33(36,37)16-18-43)42-45(31)25-9-4-3-5-10-25)27(21-11-13-24(35)14-12-21)29(32(44)47)41-30(46)22-7-6-8-23(19-22)34(38,39)40/h3-14,19,27,29H,2,15-18,20H2,1H3,(H,41,46).
What are the key properties of N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 655.64 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155424483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).