4-chloro-N-[(3S,4R)-1-[3-cyano-4-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide

C29H27ClF2N6O3 — CID 169490331

About 4-chloro-N-[(3S,4R)-1-[3-cyano-4-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide

4-chloro-N-[(3S,4R)-1-[3-cyano-4-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169490331) has the molecular formula C29H27ClF2N6O3 and a molecular weight of 581.02 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-1-[3-cyano-4-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(3S,4R)-1-[3-cyano-4-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 169490331
• Molecular Formula: C29H27ClF2N6O3
• Molecular Weight: 581.02 g/mol
• Exact Mass: 580.18
• IUPAC Name: 4-chloro-N-[(3S,4R)-1-[3-cyano-4-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3nccc(N4CCN(C)CC4)c3C#N)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
• InChI: InChI=1S/C29H27ClF2N6O3/c1-36-9-11-37(12-10-36)24-7-8-34-27(20(24)15-33)38-16-21(25-22(31)13-19(41-2)14-23(25)32)26(29(38)40)35-28(39)17-3-5-18(30)6-4-17/h3-8,13-14,21,26H,9-12,16H2,1-2H3,(H,35,39)/t21-,26-/m0/s1
• InChIKey: QDUDWGUBKJRNCN-LVXARBLLSA-N
• XLogP: 3.57
• TPSA: 101.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.02
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-1-[3-cyano-4-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide?

The IUPAC name of 4-chloro-N-[(3S,4R)-1-[3-cyano-4-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide (CID 169490331) is 4-chloro-N-[(3S,4R)-1-[3-cyano-4-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[(3S,4R)-1-[3-cyano-4-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide?

The canonical SMILES for 4-chloro-N-[(3S,4R)-1-[3-cyano-4-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3nccc(N4CCN(C)CC4)c3C#N)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1.

What is the InChIKey of 4-chloro-N-[(3S,4R)-1-[3-cyano-4-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide?

The InChIKey is QDUDWGUBKJRNCN-LVXARBLLSA-N. The full InChI is InChI=1S/C29H27ClF2N6O3/c1-36-9-11-37(12-10-36)24-7-8-34-27(20(24)15-33)38-16-21(25-22(31)13-19(41-2)14-23(25)32)26(29(38)40)35-28(39)17-3-5-18(30)6-4-17/h3-8,13-14,21,26H,9-12,16H2,1-2H3,(H,35,39)/t21-,26-/m0/s1.

What are the key properties of 4-chloro-N-[(3S,4R)-1-[3-cyano-4-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide?

4-chloro-N-[(3S,4R)-1-[3-cyano-4-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 581.02 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(3S,4R)-1-[3-cyano-4-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169490331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).