[(2R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone

C23H17ClF3N5O2 — CID 118892195

About [(2R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone

[(2R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone (PubChem CID 118892195) has the molecular formula C23H17ClF3N5O2 and a molecular weight of 487.87 g/mol. Its IUPAC name is [(2R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [(2R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
• PubChem CID: 118892195
• Molecular Formula: C23H17ClF3N5O2
• Molecular Weight: 487.87 g/mol
• Exact Mass: 487.10
• IUPAC Name: [(2R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
• SMILES: O=C(c1c(F)cccc1-c1ncccn1)N1CCC(F)(F)[C@H]1CNc1nc2cc(Cl)ccc2o1
• InChI: InChI=1S/C23H17ClF3N5O2/c24-13-5-6-17-16(11-13)31-22(34-17)30-12-18-23(26,27)7-10-32(18)21(33)19-14(3-1-4-15(19)25)20-28-8-2-9-29-20/h1-6,8-9,11,18H,7,10,12H2,(H,30,31)/t18-/m1/s1
• InChIKey: UMQZGTMRVKVODX-GOSISDBHSA-N
• XLogP: 5.04
• TPSA: 84.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.87
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?

The IUPAC name of [(2R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone (CID 118892195) is [(2R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone.

What is the SMILES notation for [(2R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?

The canonical SMILES for [(2R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone is O=C(c1c(F)cccc1-c1ncccn1)N1CCC(F)(F)[C@H]1CNc1nc2cc(Cl)ccc2o1.

What is the InChIKey of [(2R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?

The InChIKey is UMQZGTMRVKVODX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H17ClF3N5O2/c24-13-5-6-17-16(11-13)31-22(34-17)30-12-18-23(26,27)7-10-32(18)21(33)19-14(3-1-4-15(19)25)20-28-8-2-9-29-20/h1-6,8-9,11,18H,7,10,12H2,(H,30,31)/t18-/m1/s1.

What are the key properties of [(2R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?

[(2R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone has a molecular weight of 487.87 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118892195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).