(4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide

C25H18F4N4O3S — CID 126649826

About (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126649826) has the molecular formula C25H18F4N4O3S and a molecular weight of 530.50 g/mol. Its IUPAC name is (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 126649826
• Molecular Formula: C25H18F4N4O3S
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.10
• IUPAC Name: (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cn1
• InChI: InChI=1S/C25H18F4N4O3S/c26-16-3-7-22(32-14-16)21-12-15(25(27,28)29)2-5-18(21)19-8-11-36-23-13-17(4-6-20(19)23)37(34,35)33-24-30-9-1-10-31-24/h1-7,9-10,12-14,19H,8,11H2,(H,30,31,33)/t19-/m0/s1
• InChIKey: ITMUKFCZWABNED-IBGZPJMESA-N
• XLogP: 5.41
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126649826) is (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cn1.

What is the InChIKey of (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is ITMUKFCZWABNED-IBGZPJMESA-N. The full InChI is InChI=1S/C25H18F4N4O3S/c26-16-3-7-22(32-14-16)21-12-15(25(27,28)29)2-5-18(21)19-8-11-36-23-13-17(4-6-20(19)23)37(34,35)33-24-30-9-1-10-31-24/h1-7,9-10,12-14,19H,8,11H2,(H,30,31,33)/t19-/m0/s1.

What are the key properties of (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

(4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 530.50 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126649826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).