methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylate

C34H29ClF2N6O4 — CID 169178228

About methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylate

methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 169178228) has the molecular formula C34H29ClF2N6O4 and a molecular weight of 659.09 g/mol. Its IUPAC name is methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
• PubChem CID: 169178228
• Molecular Formula: C34H29ClF2N6O4
• Molecular Weight: 659.09 g/mol
• Exact Mass: 658.19
• IUPAC Name: methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CC3CC=C(c4ncc(F)c(OCc5ccc(Cl)c6cc(F)oc56)n4)CC3)n(CC3(CC#N)CC3)c2n1
• InChI: InChI=1S/C34H29ClF2N6O4/c1-45-33(44)26-9-8-25-31(41-26)43(18-34(10-11-34)12-13-38)28(40-25)14-19-2-4-20(5-3-19)30-39-16-24(36)32(42-30)46-17-21-6-7-23(35)22-15-27(37)47-29(21)22/h4,6-9,15-16,19H,2-3,5,10-12,14,17-18H2,1H3
• InChIKey: KXRRGRNJPFOYFM-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 128.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.09
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?

The IUPAC name of methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylate (CID 169178228) is methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylate is COC(=O)c1ccc2nc(CC3CC=C(c4ncc(F)c(OCc5ccc(Cl)c6cc(F)oc56)n4)CC3)n(CC3(CC#N)CC3)c2n1.

What is the InChIKey of methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?

The InChIKey is KXRRGRNJPFOYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClF2N6O4/c1-45-33(44)26-9-8-25-31(41-26)43(18-34(10-11-34)12-13-38)28(40-25)14-19-2-4-20(5-3-19)30-39-16-24(36)32(42-30)46-17-21-6-7-23(35)22-15-27(37)47-29(21)22/h4,6-9,15-16,19H,2-3,5,10-12,14,17-18H2,1H3.

What are the key properties of methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?

methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 659.09 g/mol, XLogP of 7.38, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 169178228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).