5-[3-(5-chloro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one

C27H25ClF2N6O3 — CID 137314608

About 5-[3-(5-chloro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one

5-[3-(5-chloro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one (PubChem CID 137314608) has the molecular formula C27H25ClF2N6O3 and a molecular weight of 554.99 g/mol. Its IUPAC name is 5-[3-(5-chloro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[3-(5-chloro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one
• PubChem CID: 137314608
• Molecular Formula: C27H25ClF2N6O3
• Molecular Weight: 554.99 g/mol
• Exact Mass: 554.16
• IUPAC Name: 5-[3-(5-chloro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one
• SMILES: CCC(c1cc(F)cc(F)c1)n1c(-c2cnn(C)c2)nc(O)c(C(=O)N2CCC(c3ccc(Cl)cn3)C2)c1=O
• InChI: InChI=1S/C27H25ClF2N6O3/c1-3-22(16-8-19(29)10-20(30)9-16)36-24(17-11-32-34(2)13-17)33-25(37)23(27(36)39)26(38)35-7-6-15(14-35)21-5-4-18(28)12-31-21/h4-5,8-13,15,22,37H,3,6-7,14H2,1-2H3
• InChIKey: NIYAQKDAUOJYMN-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 106.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.99
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-chloro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one?

The IUPAC name of 5-[3-(5-chloro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one (CID 137314608) is 5-[3-(5-chloro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one.

What is the SMILES notation for 5-[3-(5-chloro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one?

The canonical SMILES for 5-[3-(5-chloro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one is CCC(c1cc(F)cc(F)c1)n1c(-c2cnn(C)c2)nc(O)c(C(=O)N2CCC(c3ccc(Cl)cn3)C2)c1=O.

What is the InChIKey of 5-[3-(5-chloro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one?

The InChIKey is NIYAQKDAUOJYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N6O3/c1-3-22(16-8-19(29)10-20(30)9-16)36-24(17-11-32-34(2)13-17)33-25(37)23(27(36)39)26(38)35-7-6-15(14-35)21-5-4-18(28)12-31-21/h4-5,8-13,15,22,37H,3,6-7,14H2,1-2H3.

What are the key properties of 5-[3-(5-chloro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one?

5-[3-(5-chloro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one has a molecular weight of 554.99 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(5-chloro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one is sourced from PubChem (CID 137314608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).