methyl 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylate

C31H29ClF2N6O3 — CID 167435520

About methyl 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylate

methyl 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 167435520) has the molecular formula C31H29ClF2N6O3 and a molecular weight of 607.06 g/mol. Its IUPAC name is methyl 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylate
• PubChem CID: 167435520
• Molecular Formula: C31H29ClF2N6O3
• Molecular Weight: 607.06 g/mol
• Exact Mass: 606.20
• IUPAC Name: methyl 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CC3CC=C(c4ncc(F)c(OCc5ccc(Cl)cc5F)n4)CC3)n(CC(C)(C)C#N)c2n1
• InChI: InChI=1S/C31H29ClF2N6O3/c1-31(2,16-35)17-40-26(37-24-10-11-25(30(41)42-3)38-28(24)40)12-18-4-6-19(7-5-18)27-36-14-23(34)29(39-27)43-15-20-8-9-21(32)13-22(20)33/h6,8-11,13-14,18H,4-5,7,12,15,17H2,1-3H3
• InChIKey: ZHMFULVFUMNBTP-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 115.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.06
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylate?

The IUPAC name of methyl 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylate (CID 167435520) is methyl 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylate is COC(=O)c1ccc2nc(CC3CC=C(c4ncc(F)c(OCc5ccc(Cl)cc5F)n4)CC3)n(CC(C)(C)C#N)c2n1.

What is the InChIKey of methyl 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylate?

The InChIKey is ZHMFULVFUMNBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF2N6O3/c1-31(2,16-35)17-40-26(37-24-10-11-25(30(41)42-3)38-28(24)40)12-18-4-6-19(7-5-18)27-36-14-23(34)29(39-27)43-15-20-8-9-21(32)13-22(20)33/h6,8-11,13-14,18H,4-5,7,12,15,17H2,1-3H3.

What are the key properties of methyl 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylate?

methyl 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 607.06 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 167435520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).