methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl]carbamate

C34H33F2N5O4 — CID 140836962

About methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl]carbamate

methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl]carbamate (PubChem CID 140836962) has the molecular formula C34H33F2N5O4 and a molecular weight of 613.67 g/mol. Its IUPAC name is methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl]carbamate
• PubChem CID: 140836962
• Molecular Formula: C34H33F2N5O4
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.25
• IUPAC Name: methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(NC(=O)OC(C)(C)C)CC3)c2c1
• InChI: InChI=1S/C34H33F2N5O4/c1-34(2,3)45-33(43)39-25-10-12-41(13-11-25)31-27-16-20(26-7-5-6-21(18-37)30(26)40-32(42)44-4)8-9-29(27)38-19-28(31)22-14-23(35)17-24(36)15-22/h5-9,14-17,19,25H,10-13H2,1-4H3,(H,39,43)(H,40,42)
• InChIKey: HJDDPWSBISNWFU-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 116.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl]carbamate?

The IUPAC name of methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl]carbamate (CID 140836962) is methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl]carbamate is COC(=O)Nc1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(NC(=O)OC(C)(C)C)CC3)c2c1.

What is the InChIKey of methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl]carbamate?

The InChIKey is HJDDPWSBISNWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N5O4/c1-34(2,3)45-33(43)39-25-10-12-41(13-11-25)31-27-16-20(26-7-5-6-21(18-37)30(26)40-32(42)44-4)8-9-29(27)38-19-28(31)22-14-23(35)17-24(36)15-22/h5-9,14-17,19,25H,10-13H2,1-4H3,(H,39,43)(H,40,42).

What are the key properties of methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl]carbamate?

methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl]carbamate has a molecular weight of 613.67 g/mol, XLogP of 7.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl]carbamate is sourced from PubChem (CID 140836962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).