benzyl 2-[4-[(4R)-1-benzhydryl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate

C39H33F6N5O3 — CID 136962952

IUPACbenzyl 2-[4-[(4R)-1-benzhydryl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
SMILESO=C1C[C@@H](C(F)(F)F)c2c(C3CCN(c4cc(C(=O)OCc5ccccc5)c(C(F)(F)F)cn4)CC3)nn(C(c3ccccc3)c3ccccc3)c2N1
InChIInChI=1S/C39H33F6N5O3/c40-38(41,42)29-21-32(51)47-36-33(29)34(48-50(36)35(26-12-6-2-7-13-26)27-14-8-3-9-15-27)25-16-18-49(19-17-25)31-20-28(30(22-46-31)39(43,44)45)37(52)53-23-24-10-4-1-5-11-24/h1-15,20,22,25,29,35H,16-19,21,23H2,(H,47,51)/t29-/m1/s1
InChIKeyBKNHIEMVNLDXSZ-GDLZYMKVSA-N
MW733.71 g/mol
LogP8.66
Rot. Bonds8

About benzyl 2-[4-[(4R)-1-benzhydryl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate

benzyl 2-[4-[(4R)-1-benzhydryl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 136962952) has the molecular formula C39H33F6N5O3 and a molecular weight of 733.71 g/mol. Its IUPAC name is benzyl 2-[4-[(4R)-1-benzhydryl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[4-[(4R)-1-benzhydryl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID136962952
Molecular FormulaC39H33F6N5O3
Molecular Weight733.71 g/mol
Exact Mass733.25
IUPAC Namebenzyl 2-[4-[(4R)-1-benzhydryl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
SMILESO=C1C[C@@H](C(F)(F)F)c2c(C3CCN(c4cc(C(=O)OCc5ccccc5)c(C(F)(F)F)cn4)CC3)nn(C(c3ccccc3)c3ccccc3)c2N1
InChIInChI=1S/C39H33F6N5O3/c40-38(41,42)29-21-32(51)47-36-33(29)34(48-50(36)35(26-12-6-2-7-13-26)27-14-8-3-9-15-27)25-16-18-49(19-17-25)31-20-28(30(22-46-31)39(43,44)45)37(52)53-23-24-10-4-1-5-11-24/h1-15,20,22,25,29,35H,16-19,21,23H2,(H,47,51)/t29-/m1/s1
InChIKeyBKNHIEMVNLDXSZ-GDLZYMKVSA-N
XLogP8.66
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.71
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[4-[(4R)-1-benzhydryl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[(4R)-1-benzhydryl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?
The IUPAC name of benzyl 2-[4-[(4R)-1-benzhydryl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate (CID 136962952) is benzyl 2-[4-[(4R)-1-benzhydryl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for benzyl 2-[4-[(4R)-1-benzhydryl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for benzyl 2-[4-[(4R)-1-benzhydryl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate is O=C1C[C@@H](C(F)(F)F)c2c(C3CCN(c4cc(C(=O)OCc5ccccc5)c(C(F)(F)F)cn4)CC3)nn(C(c3ccccc3)c3ccccc3)c2N1.
What is the InChIKey of benzyl 2-[4-[(4R)-1-benzhydryl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?
The InChIKey is BKNHIEMVNLDXSZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C39H33F6N5O3/c40-38(41,42)29-21-32(51)47-36-33(29)34(48-50(36)35(26-12-6-2-7-13-26)27-14-8-3-9-15-27)25-16-18-49(19-17-25)31-20-28(30(22-46-31)39(43,44)45)37(52)53-23-24-10-4-1-5-11-24/h1-15,20,22,25,29,35H,16-19,21,23H2,(H,47,51)/t29-/m1/s1.
What are the key properties of benzyl 2-[4-[(4R)-1-benzhydryl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?
benzyl 2-[4-[(4R)-1-benzhydryl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate has a molecular weight of 733.71 g/mol, XLogP of 8.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[(4R)-1-benzhydryl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 136962952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).