(4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide

C25H20F4N4O3S — CID 126668523

IUPAC(4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@H]2C1CC=C(C(F)(F)F)C=C1c1ccc(F)cn1
InChIInChI=1S/C25H20F4N4O3S/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/h1-4,6-7,9-10,12-14,18-19H,5,8,11H2,(H,30,31,33)/t18?,19-/m0/s1
InChIKeyKYAYHLZQNULYKQ-GGYWPGCISA-N
MW532.52 g/mol
LogP5.27
Rot. Bonds5

About (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126668523) has the molecular formula C25H20F4N4O3S and a molecular weight of 532.52 g/mol. Its IUPAC name is (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126668523
Molecular FormulaC25H20F4N4O3S
Molecular Weight532.52 g/mol
Exact Mass532.12
IUPAC Name(4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@H]2C1CC=C(C(F)(F)F)C=C1c1ccc(F)cn1
InChIInChI=1S/C25H20F4N4O3S/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/h1-4,6-7,9-10,12-14,18-19H,5,8,11H2,(H,30,31,33)/t18?,19-/m0/s1
InChIKeyKYAYHLZQNULYKQ-GGYWPGCISA-N
XLogP5.27
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126668523) is (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-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)cyclohexa-2,4-dien-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@H]2C1CC=C(C(F)(F)F)C=C1c1ccc(F)cn1.
What is the InChIKey of (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is KYAYHLZQNULYKQ-GGYWPGCISA-N. The full InChI is InChI=1S/C25H20F4N4O3S/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/h1-4,6-7,9-10,12-14,18-19H,5,8,11H2,(H,30,31,33)/t18?,19-/m0/s1.
What are the key properties of (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 532.52 g/mol, XLogP of 5.27, 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)cyclohexa-2,4-dien-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126668523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).