(1R,9S)-11-(5-chloro-2-methylpyrimidin-4-yl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H23ClFN5O2 — CID 175641901

About (1R,9S)-11-(5-chloro-2-methylpyrimidin-4-yl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(5-chloro-2-methylpyrimidin-4-yl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175641901) has the molecular formula C21H23ClFN5O2 and a molecular weight of 431.90 g/mol. Its IUPAC name is (1R,9S)-11-(5-chloro-2-methylpyrimidin-4-yl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-(5-chloro-2-methylpyrimidin-4-yl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 175641901
• Molecular Formula: C21H23ClFN5O2
• Molecular Weight: 431.90 g/mol
• Exact Mass: 431.15
• IUPAC Name: (1R,9S)-11-(5-chloro-2-methylpyrimidin-4-yl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cc1ncc(Cl)c(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)N4CC[C@H](F)C4)c(=O)n2C3)n1
• InChI: InChI=1S/C21H23ClFN5O2/c1-12-24-7-17(22)19(25-12)27-8-13-6-14(10-27)18-3-2-16(21(30)28(18)9-13)20(29)26-5-4-15(23)11-26/h2-3,7,13-15H,4-6,8-11H2,1H3/t13-,14+,15-/m0/s1
• InChIKey: JXPRQRSMNPVRLP-ZNMIVQPWSA-N
• XLogP: 2.41
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.90
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(5-chloro-2-methylpyrimidin-4-yl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-(5-chloro-2-methylpyrimidin-4-yl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175641901) is (1R,9S)-11-(5-chloro-2-methylpyrimidin-4-yl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-(5-chloro-2-methylpyrimidin-4-yl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-(5-chloro-2-methylpyrimidin-4-yl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1ncc(Cl)c(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)N4CC[C@H](F)C4)c(=O)n2C3)n1.

What is the InChIKey of (1R,9S)-11-(5-chloro-2-methylpyrimidin-4-yl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is JXPRQRSMNPVRLP-ZNMIVQPWSA-N. The full InChI is InChI=1S/C21H23ClFN5O2/c1-12-24-7-17(22)19(25-12)27-8-13-6-14(10-27)18-3-2-16(21(30)28(18)9-13)20(29)26-5-4-15(23)11-26/h2-3,7,13-15H,4-6,8-11H2,1H3/t13-,14+,15-/m0/s1.

What are the key properties of (1R,9S)-11-(5-chloro-2-methylpyrimidin-4-yl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-(5-chloro-2-methylpyrimidin-4-yl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 431.90 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-(5-chloro-2-methylpyrimidin-4-yl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175641901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).