methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate

C31H30FN5O4 — CID 177282741

IUPACmethyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc(N3CCC(NC(=O)OC(C)(C)C)CC3)c(C#N)c2-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C31H30FN5O4/c1-31(2,3)41-30(39)36-23-11-13-37(14-12-23)28-24(17-34)27(21-9-10-22(16-33)26(32)15-21)25(18-35-28)19-5-7-20(8-6-19)29(38)40-4/h5-10,15,18,23H,11-14H2,1-4H3,(H,36,39)
InChIKeyGBGAMZRPWBKDEK-UHFFFAOYSA-N
MW555.61 g/mol
LogP5.58
Rot. Bonds5

About methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate

methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate (PubChem CID 177282741) has the molecular formula C31H30FN5O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate
PubChem CID177282741
Molecular FormulaC31H30FN5O4
Molecular Weight555.61 g/mol
Exact Mass555.23
IUPAC Namemethyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc(N3CCC(NC(=O)OC(C)(C)C)CC3)c(C#N)c2-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C31H30FN5O4/c1-31(2,3)41-30(39)36-23-11-13-37(14-12-23)28-24(17-34)27(21-9-10-22(16-33)26(32)15-21)25(18-35-28)19-5-7-20(8-6-19)29(38)40-4/h5-10,15,18,23H,11-14H2,1-4H3,(H,36,39)
InChIKeyGBGAMZRPWBKDEK-UHFFFAOYSA-N
XLogP5.58
TPSA128.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.61
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
CID 170357435
4-[6-(4-aminopiperidin-1-yl)-5-cyano-4-(4-cyano-3-fluorophenyl)-3-pyridinyl]-N-hydroxybenzamide;hydrochloride
CID 170357570
methyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate
CID 165141522
tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamate
CID 118483182
tert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 170121006
tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 169103081
(E)-3-[5-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrimidin-2-yl]-N-hydroxyprop-2-enamide
CID 177282493
2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile
CID 171743667
tert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate
CID 174074276
methyl 2-[4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-1-yl]acetate
CID 118483097
(E)-3-[2-cyano-4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 177282572
2-[3-[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]propyl]-N-hydroxy-1,3-thiazole-5-carboxamide
CID 177282603

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate?
The IUPAC name of methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate (CID 177282741) is methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate is COC(=O)c1ccc(-c2cnc(N3CCC(NC(=O)OC(C)(C)C)CC3)c(C#N)c2-c2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate?
The InChIKey is GBGAMZRPWBKDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O4/c1-31(2,3)41-30(39)36-23-11-13-37(14-12-23)28-24(17-34)27(21-9-10-22(16-33)26(32)15-21)25(18-35-28)19-5-7-20(8-6-19)29(38)40-4/h5-10,15,18,23H,11-14H2,1-4H3,(H,36,39).
What are the key properties of methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate?
methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate has a molecular weight of 555.61 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate is sourced from PubChem (CID 177282741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).