N-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-3-fluorobenzamide

C25H20ClFN6O3 — CID 171398846

About N-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-3-fluorobenzamide

N-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-3-fluorobenzamide (PubChem CID 171398846) has the molecular formula C25H20ClFN6O3 and a molecular weight of 506.93 g/mol. Its IUPAC name is N-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-3-fluorobenzamide
• PubChem CID: 171398846
• Molecular Formula: C25H20ClFN6O3
• Molecular Weight: 506.93 g/mol
• Exact Mass: 506.13
• IUPAC Name: N-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-3-fluorobenzamide
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccnc(NC(=O)c3cccc(F)c3)n2)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C25H20ClFN6O3/c1-36-22-15(26)6-3-7-18(22)31-21-19-16(8-10-28-24(19)35)30-20(21)17-9-11-29-25(32-17)33-23(34)13-4-2-5-14(27)12-13/h2-7,9,11-12,30-31H,8,10H2,1H3,(H,28,35)(H,29,32,33,34)
• InChIKey: FWXIEZKVCLPGEM-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 121.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.93
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-3-fluorobenzamide?

The IUPAC name of N-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-3-fluorobenzamide (CID 171398846) is N-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-3-fluorobenzamide.

What is the SMILES notation for N-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-3-fluorobenzamide?

The canonical SMILES for N-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-3-fluorobenzamide is COc1c(Cl)cccc1Nc1c(-c2ccnc(NC(=O)c3cccc(F)c3)n2)[nH]c2c1C(=O)NCC2.

What is the InChIKey of N-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-3-fluorobenzamide?

The InChIKey is FWXIEZKVCLPGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN6O3/c1-36-22-15(26)6-3-7-18(22)31-21-19-16(8-10-28-24(19)35)30-20(21)17-9-11-29-25(32-17)33-23(34)13-4-2-5-14(27)12-13/h2-7,9,11-12,30-31H,8,10H2,1H3,(H,28,35)(H,29,32,33,34).

What are the key properties of N-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-3-fluorobenzamide?

N-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-3-fluorobenzamide has a molecular weight of 506.93 g/mol, XLogP of 4.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 171398846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).