methyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate

C30H31F2N5O5 — CID 165141522

IUPACmethyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(N2CCC(NC(=O)OC(C)(C)C)CC2)nc(-c2ccc(C#N)c(F)c2)c1-c1ccc(OC)c(F)c1
InChIInChI=1S/C30H31F2N5O5/c1-30(2,3)42-29(39)34-20-10-12-37(13-11-20)28-35-25(18-6-7-19(16-33)21(31)15-18)24(26(36-28)27(38)41-5)17-8-9-23(40-4)22(32)14-17/h6-9,14-15,20H,10-13H2,1-5H3,(H,34,39)
InChIKeyBLPDSIDMPIGGCJ-UHFFFAOYSA-N
MW579.60 g/mol
LogP5.25
Rot. Bonds6

About methyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate

methyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate (PubChem CID 165141522) has the molecular formula C30H31F2N5O5 and a molecular weight of 579.60 g/mol. Its IUPAC name is methyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate
PubChem CID165141522
Molecular FormulaC30H31F2N5O5
Molecular Weight579.60 g/mol
Exact Mass579.23
IUPAC Namemethyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(N2CCC(NC(=O)OC(C)(C)C)CC2)nc(-c2ccc(C#N)c(F)c2)c1-c1ccc(OC)c(F)c1
InChIInChI=1S/C30H31F2N5O5/c1-30(2,3)42-29(39)34-20-10-12-37(13-11-20)28-35-25(18-6-7-19(16-33)21(31)15-18)24(26(36-28)27(38)41-5)17-8-9-23(40-4)22(32)14-17/h6-9,14-15,20H,10-13H2,1-5H3,(H,34,39)
InChIKeyBLPDSIDMPIGGCJ-UHFFFAOYSA-N
XLogP5.25
TPSA126.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate?
The IUPAC name of 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) is methyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate is COC(=O)c1nc(N2CCC(NC(=O)OC(C)(C)C)CC2)nc(-c2ccc(C#N)c(F)c2)c1-c1ccc(OC)c(F)c1.
What is the InChIKey of methyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate?
The InChIKey is BLPDSIDMPIGGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O5/c1-30(2,3)42-29(39)34-20-10-12-37(13-11-20)28-35-25(18-6-7-19(16-33)21(31)15-18)24(26(36-28)27(38)41-5)17-8-9-23(40-4)22(32)14-17/h6-9,14-15,20H,10-13H2,1-5H3,(H,34,39).
What are the key properties of methyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate?
methyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 579.60 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 165141522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).