[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[2-(1,5-dihydrotriazol-2-yl)-3,5-difluorophenyl]methanone

C19H16F7N7O — CID 166810636

About [(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[2-(1,5-dihydrotriazol-2-yl)-3,5-difluorophenyl]methanone

[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[2-(1,5-dihydrotriazol-2-yl)-3,5-difluorophenyl]methanone (PubChem CID 166810636) has the molecular formula C19H16F7N7O and a molecular weight of 491.37 g/mol. Its IUPAC name is [(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[2-(1,5-dihydrotriazol-2-yl)-3,5-difluorophenyl]methanone.

Molecular Properties

• Compound Name: [(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[2-(1,5-dihydrotriazol-2-yl)-3,5-difluorophenyl]methanone
• PubChem CID: 166810636
• Molecular Formula: C19H16F7N7O
• Molecular Weight: 491.37 g/mol
• Exact Mass: 491.13
• IUPAC Name: [(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[2-(1,5-dihydrotriazol-2-yl)-3,5-difluorophenyl]methanone
• SMILES: O=C(c1cc(F)cc(F)c1N1N=CCN1)N1CCC(F)(F)[C@H]1CNc1ncc(C(F)(F)F)cn1
• InChI: InChI=1S/C19H16F7N7O/c20-11-5-12(15(13(21)6-11)33-30-2-3-31-33)16(34)32-4-1-18(22,23)14(32)9-29-17-27-7-10(8-28-17)19(24,25)26/h2,5-8,14,31H,1,3-4,9H2,(H,27,28,29)/t14-/m1/s1
• InChIKey: XDFNBWBJAFYYQT-CQSZACIVSA-N
• XLogP: 3.05
• TPSA: 85.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.37
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[2-(1,5-dihydrotriazol-2-yl)-3,5-difluorophenyl]methanone?

The IUPAC name of [(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[2-(1,5-dihydrotriazol-2-yl)-3,5-difluorophenyl]methanone (CID 166810636) is [(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[2-(1,5-dihydrotriazol-2-yl)-3,5-difluorophenyl]methanone.

What is the SMILES notation for [(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[2-(1,5-dihydrotriazol-2-yl)-3,5-difluorophenyl]methanone?

The canonical SMILES for [(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[2-(1,5-dihydrotriazol-2-yl)-3,5-difluorophenyl]methanone is O=C(c1cc(F)cc(F)c1N1N=CCN1)N1CCC(F)(F)[C@H]1CNc1ncc(C(F)(F)F)cn1.

What is the InChIKey of [(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[2-(1,5-dihydrotriazol-2-yl)-3,5-difluorophenyl]methanone?

The InChIKey is XDFNBWBJAFYYQT-CQSZACIVSA-N. The full InChI is InChI=1S/C19H16F7N7O/c20-11-5-12(15(13(21)6-11)33-30-2-3-31-33)16(34)32-4-1-18(22,23)14(32)9-29-17-27-7-10(8-28-17)19(24,25)26/h2,5-8,14,31H,1,3-4,9H2,(H,27,28,29)/t14-/m1/s1.

What are the key properties of [(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[2-(1,5-dihydrotriazol-2-yl)-3,5-difluorophenyl]methanone?

[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[2-(1,5-dihydrotriazol-2-yl)-3,5-difluorophenyl]methanone has a molecular weight of 491.37 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[2-(1,5-dihydrotriazol-2-yl)-3,5-difluorophenyl]methanone is sourced from PubChem (CID 166810636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).