cis-(1R,4S)-4-fluoro-2-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide

C18H15F5N6O — CID 58964326

About cis-(1R,4S)-4-fluoro-2-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide

cis-(1R,4S)-4-fluoro-2-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide (PubChem CID 58964326) has the molecular formula C18H15F5N6O and a molecular weight of 426.35 g/mol. Its IUPAC name is cis-(1R,4S)-4-fluoro-2-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,4S)-4-fluoro-2-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
• PubChem CID: 58964326
• Molecular Formula: C18H15F5N6O
• Molecular Weight: 426.35 g/mol
• Exact Mass: 426.12
• IUPAC Name: cis-(1R,4S)-4-fluoro-2-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
• SMILES: O=C(NCC(F)(F)F)[C@@H]1C[C@@H](F)CC1c1nc(-c2c[nH]c3ncncc23)ncc1F
• InChI: InChI=1S/C18H15F5N6O/c19-8-1-9(10(2-8)17(30)27-6-18(21,22)23)14-13(20)5-26-16(29-14)12-4-25-15-11(12)3-24-7-28-15/h3-5,7-10H,1-2,6H2,(H,27,30)(H,24,25,28)/t8-,9?,10+/m0/s1
• InChIKey: OVJVOPOUCBYGGV-DJBFQZMMSA-N
• XLogP: 3.06
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.35
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1R,4S)-4-fluoro-2-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?

The IUPAC name of cis-(1R,4S)-4-fluoro-2-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide (CID 58964326) is cis-(1R,4S)-4-fluoro-2-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1R,4S)-4-fluoro-2-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?

The canonical SMILES for cis-(1R,4S)-4-fluoro-2-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide is O=C(NCC(F)(F)F)[C@@H]1C[C@@H](F)CC1c1nc(-c2c[nH]c3ncncc23)ncc1F.

What is the InChIKey of cis-(1R,4S)-4-fluoro-2-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?

The InChIKey is OVJVOPOUCBYGGV-DJBFQZMMSA-N. The full InChI is InChI=1S/C18H15F5N6O/c19-8-1-9(10(2-8)17(30)27-6-18(21,22)23)14-13(20)5-26-16(29-14)12-4-25-15-11(12)3-24-7-28-15/h3-5,7-10H,1-2,6H2,(H,27,30)(H,24,25,28)/t8-,9?,10+/m0/s1.

What are the key properties of cis-(1R,4S)-4-fluoro-2-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?

cis-(1R,4S)-4-fluoro-2-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide has a molecular weight of 426.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,4S)-4-fluoro-2-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 58964326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).