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

C25H18F4N4O3S — CID 126650212

IUPAC(4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cn1
InChIInChI=1S/C25H18F4N4O3S/c26-16-2-6-22(31-13-16)21-11-15(25(27,28)29)1-4-18(21)19-8-10-36-23-12-17(3-5-20(19)23)37(34,35)33-24-7-9-30-14-32-24/h1-7,9,11-14,19H,8,10H2,(H,30,32,33)/t19-/m0/s1
InChIKeyKQXZGKZWSZDWBD-IBGZPJMESA-N
MW530.50 g/mol
LogP5.41
Rot. Bonds5

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

(4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126650212) 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-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126650212
Molecular FormulaC25H18F4N4O3S
Molecular Weight530.50 g/mol
Exact Mass530.10
IUPAC Name(4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cn1
InChIInChI=1S/C25H18F4N4O3S/c26-16-2-6-22(31-13-16)21-11-15(25(27,28)29)1-4-18(21)19-8-10-36-23-12-17(3-5-20(19)23)37(34,35)33-24-7-9-30-14-32-24/h1-7,9,11-14,19H,8,10H2,(H,30,32,33)/t19-/m0/s1
InChIKeyKQXZGKZWSZDWBD-IBGZPJMESA-N
XLogP5.41
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126650212) is (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-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-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ccncn1)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-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is KQXZGKZWSZDWBD-IBGZPJMESA-N. The full InChI is InChI=1S/C25H18F4N4O3S/c26-16-2-6-22(31-13-16)21-11-15(25(27,28)29)1-4-18(21)19-8-10-36-23-12-17(3-5-20(19)23)37(34,35)33-24-7-9-30-14-32-24/h1-7,9,11-14,19H,8,10H2,(H,30,32,33)/t19-/m0/s1.
What are the key properties of (4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-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-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126650212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).