(E)-3-[4-[[[1-[5-chloro-4-(4-cyano-3-fluorophenyl)pyrimidin-2-yl]piperidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid

C31H31ClFN5O4 — CID 170590072

About (E)-3-[4-[[[1-[5-chloro-4-(4-cyano-3-fluorophenyl)pyrimidin-2-yl]piperidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[[1-[5-chloro-4-(4-cyano-3-fluorophenyl)pyrimidin-2-yl]piperidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 170590072) has the molecular formula C31H31ClFN5O4 and a molecular weight of 592.07 g/mol. Its IUPAC name is (E)-3-[4-[[[1-[5-chloro-4-(4-cyano-3-fluorophenyl)pyrimidin-2-yl]piperidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[[1-[5-chloro-4-(4-cyano-3-fluorophenyl)pyrimidin-2-yl]piperidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid
• PubChem CID: 170590072
• Molecular Formula: C31H31ClFN5O4
• Molecular Weight: 592.07 g/mol
• Exact Mass: 591.20
• IUPAC Name: (E)-3-[4-[[[1-[5-chloro-4-(4-cyano-3-fluorophenyl)pyrimidin-2-yl]piperidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(/C=C/C(=O)O)cc1)C1CCN(c2ncc(Cl)c(-c3ccc(C#N)c(F)c3)n2)CC1
• InChI: InChI=1S/C31H31ClFN5O4/c1-31(2,3)42-30(41)38(19-21-6-4-20(5-7-21)8-11-27(39)40)24-12-14-37(15-13-24)29-35-18-25(32)28(36-29)22-9-10-23(17-34)26(33)16-22/h4-11,16,18,24H,12-15,19H2,1-3H3,(H,39,40)/b11-8+
• InChIKey: XXZVZADJEGFJJO-DHZHZOJOSA-N
• XLogP: 6.31
• TPSA: 119.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.07
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[[1-[5-chloro-4-(4-cyano-3-fluorophenyl)pyrimidin-2-yl]piperidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[[1-[5-chloro-4-(4-cyano-3-fluorophenyl)pyrimidin-2-yl]piperidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid (CID 170590072) is (E)-3-[4-[[[1-[5-chloro-4-(4-cyano-3-fluorophenyl)pyrimidin-2-yl]piperidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[[1-[5-chloro-4-(4-cyano-3-fluorophenyl)pyrimidin-2-yl]piperidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[[1-[5-chloro-4-(4-cyano-3-fluorophenyl)pyrimidin-2-yl]piperidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid is CC(C)(C)OC(=O)N(Cc1ccc(/C=C/C(=O)O)cc1)C1CCN(c2ncc(Cl)c(-c3ccc(C#N)c(F)c3)n2)CC1.

What is the InChIKey of (E)-3-[4-[[[1-[5-chloro-4-(4-cyano-3-fluorophenyl)pyrimidin-2-yl]piperidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid?

The InChIKey is XXZVZADJEGFJJO-DHZHZOJOSA-N. The full InChI is InChI=1S/C31H31ClFN5O4/c1-31(2,3)42-30(41)38(19-21-6-4-20(5-7-21)8-11-27(39)40)24-12-14-37(15-13-24)29-35-18-25(32)28(36-29)22-9-10-23(17-34)26(33)16-22/h4-11,16,18,24H,12-15,19H2,1-3H3,(H,39,40)/b11-8+.

What are the key properties of (E)-3-[4-[[[1-[5-chloro-4-(4-cyano-3-fluorophenyl)pyrimidin-2-yl]piperidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[[[1-[5-chloro-4-(4-cyano-3-fluorophenyl)pyrimidin-2-yl]piperidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 592.07 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[[1-[5-chloro-4-(4-cyano-3-fluorophenyl)pyrimidin-2-yl]piperidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 170590072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).