5-[5-[cyclopropyl(pyrido[4,3-d]pyrimidin-2-yl)carbamoyl]-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C34H25F2N5O3 — CID 67407381

IUPAC5-[5-[cyclopropyl(pyrido[4,3-d]pyrimidin-2-yl)carbamoyl]-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)N(c4ncc5cnccc5n4)C4CC4)ccc3C)c(F)c12
InChIInChI=1S/C34H25F2N5O3/c1-18-3-4-20(33(43)41(23-9-10-23)34-39-17-21-16-38-14-13-26(21)40-34)15-25(18)24-11-12-27-28(30(24)36)29(32(42)37-2)31(44-27)19-5-7-22(35)8-6-19/h3-8,11-17,23H,9-10H2,1-2H3,(H,37,42)
InChIKeyPKDATZZDNBEZOP-UHFFFAOYSA-N
MW589.60 g/mol
LogP6.86
Rot. Bonds6

About 5-[5-[cyclopropyl(pyrido[4,3-d]pyrimidin-2-yl)carbamoyl]-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[5-[cyclopropyl(pyrido[4,3-d]pyrimidin-2-yl)carbamoyl]-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 67407381) has the molecular formula C34H25F2N5O3 and a molecular weight of 589.60 g/mol. Its IUPAC name is 5-[5-[cyclopropyl(pyrido[4,3-d]pyrimidin-2-yl)carbamoyl]-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[5-[cyclopropyl(pyrido[4,3-d]pyrimidin-2-yl)carbamoyl]-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID67407381
Molecular FormulaC34H25F2N5O3
Molecular Weight589.60 g/mol
Exact Mass589.19
IUPAC Name5-[5-[cyclopropyl(pyrido[4,3-d]pyrimidin-2-yl)carbamoyl]-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)N(c4ncc5cnccc5n4)C4CC4)ccc3C)c(F)c12
InChIInChI=1S/C34H25F2N5O3/c1-18-3-4-20(33(43)41(23-9-10-23)34-39-17-21-16-38-14-13-26(21)40-34)15-25(18)24-11-12-27-28(30(24)36)29(32(42)37-2)31(44-27)19-5-7-22(35)8-6-19/h3-8,11-17,23H,9-10H2,1-2H3,(H,37,42)
InChIKeyPKDATZZDNBEZOP-UHFFFAOYSA-N
XLogP6.86
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.60
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[cyclopropyl(pyrido[4,3-d]pyrimidin-2-yl)carbamoyl]-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[5-[cyclopropyl(pyrido[4,3-d]pyrimidin-2-yl)carbamoyl]-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 67407381) is 5-[5-[cyclopropyl(pyrido[4,3-d]pyrimidin-2-yl)carbamoyl]-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[5-[cyclopropyl(pyrido[4,3-d]pyrimidin-2-yl)carbamoyl]-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[5-[cyclopropyl(pyrido[4,3-d]pyrimidin-2-yl)carbamoyl]-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)N(c4ncc5cnccc5n4)C4CC4)ccc3C)c(F)c12.
What is the InChIKey of 5-[5-[cyclopropyl(pyrido[4,3-d]pyrimidin-2-yl)carbamoyl]-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is PKDATZZDNBEZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F2N5O3/c1-18-3-4-20(33(43)41(23-9-10-23)34-39-17-21-16-38-14-13-26(21)40-34)15-25(18)24-11-12-27-28(30(24)36)29(32(42)37-2)31(44-27)19-5-7-22(35)8-6-19/h3-8,11-17,23H,9-10H2,1-2H3,(H,37,42).
What are the key properties of 5-[5-[cyclopropyl(pyrido[4,3-d]pyrimidin-2-yl)carbamoyl]-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[5-[cyclopropyl(pyrido[4,3-d]pyrimidin-2-yl)carbamoyl]-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 589.60 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[cyclopropyl(pyrido[4,3-d]pyrimidin-2-yl)carbamoyl]-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67407381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).