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OVCBYEXPONMHTH-OAQYLSRUSA-N

C26H21F3N4O3S — CID 126668725

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4R)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ccncn4)ccc32)cn1
InChIInChI=1S/C26H21F3N4O3S/c1-16-2-3-17(14-31-16)23-12-18(26(27,28)29)4-6-20(23)21-9-11-36-24-13-19(5-7-22(21)24)37(34,35)33-25-8-10-30-15-32-25/h2-8,10,12-15,21H,9,11H2,1H3,(H,30,32,33)/t21-/m1/s1
InChIKeyOVCBYEXPONMHTH-OAQYLSRUSA-N
MW526.54 g/mol
LogP5.58
Rot. Bonds5

About OVCBYEXPONMHTH-OAQYLSRUSA-N

OVCBYEXPONMHTH-OAQYLSRUSA-N (PubChem CID 126668725) has the molecular formula C26H21F3N4O3S and a molecular weight of 526.54 g/mol. Its IUPAC name is (4R)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound NameOVCBYEXPONMHTH-OAQYLSRUSA-N
PubChem CID126668725
Molecular FormulaC26H21F3N4O3S
Molecular Weight526.54 g/mol
Exact Mass526.13
IUPAC Name(4R)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ccncn4)ccc32)cn1
InChIInChI=1S/C26H21F3N4O3S/c1-16-2-3-17(14-31-16)23-12-18(26(27,28)29)4-6-20(23)21-9-11-36-24-13-19(5-7-22(21)24)37(34,35)33-25-8-10-30-15-32-25/h2-8,10,12-15,21H,9,11H2,1H3,(H,30,32,33)/t21-/m1/s1
InChIKeyOVCBYEXPONMHTH-OAQYLSRUSA-N
XLogP5.58
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of OVCBYEXPONMHTH-OAQYLSRUSA-N?
The IUPAC name of OVCBYEXPONMHTH-OAQYLSRUSA-N (CID 126668725) is (4R)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for OVCBYEXPONMHTH-OAQYLSRUSA-N?
The canonical SMILES for OVCBYEXPONMHTH-OAQYLSRUSA-N is Cc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ccncn4)ccc32)cn1.
What is the InChIKey of OVCBYEXPONMHTH-OAQYLSRUSA-N?
The InChIKey is OVCBYEXPONMHTH-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H21F3N4O3S/c1-16-2-3-17(14-31-16)23-12-18(26(27,28)29)4-6-20(23)21-9-11-36-24-13-19(5-7-22(21)24)37(34,35)33-25-8-10-30-15-32-25/h2-8,10,12-15,21H,9,11H2,1H3,(H,30,32,33)/t21-/m1/s1.
What are the key properties of OVCBYEXPONMHTH-OAQYLSRUSA-N?
OVCBYEXPONMHTH-OAQYLSRUSA-N has a molecular weight of 526.54 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for OVCBYEXPONMHTH-OAQYLSRUSA-N is sourced from PubChem (CID 126668725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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