(1S)-2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-1,3-dihydroinden-1-ol

C24H17F5N2O5S — CID 152721256

IUPAC(1S)-2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-1,3-dihydroinden-1-ol
SMILESCn1cc(Oc2ccc(S(=O)(=O)c3c(OC(F)(F)F)ccc4ccccc34)c3c2CC(F)(F)[C@H]3O)cn1
InChIInChI=1S/C24H17F5N2O5S/c1-31-12-14(11-30-31)35-17-8-9-19(20-16(17)10-23(25,26)22(20)32)37(33,34)21-15-5-3-2-4-13(15)6-7-18(21)36-24(27,28)29/h2-9,11-12,22,32H,10H2,1H3/t22-/m0/s1
InChIKeyZVRHZWBEFUATEC-QFIPXVFZSA-N
MW540.47 g/mol
LogP5.32
Rot. Bonds5

About (1S)-2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-1,3-dihydroinden-1-ol

(1S)-2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-1,3-dihydroinden-1-ol (PubChem CID 152721256) has the molecular formula C24H17F5N2O5S and a molecular weight of 540.47 g/mol. Its IUPAC name is (1S)-2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name(1S)-2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-1,3-dihydroinden-1-ol
PubChem CID152721256
Molecular FormulaC24H17F5N2O5S
Molecular Weight540.47 g/mol
Exact Mass540.08
IUPAC Name(1S)-2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-1,3-dihydroinden-1-ol
SMILESCn1cc(Oc2ccc(S(=O)(=O)c3c(OC(F)(F)F)ccc4ccccc34)c3c2CC(F)(F)[C@H]3O)cn1
InChIInChI=1S/C24H17F5N2O5S/c1-31-12-14(11-30-31)35-17-8-9-19(20-16(17)10-23(25,26)22(20)32)37(33,34)21-15-5-3-2-4-13(15)6-7-18(21)36-24(27,28)29/h2-9,11-12,22,32H,10H2,1H3/t22-/m0/s1
InChIKeyZVRHZWBEFUATEC-QFIPXVFZSA-N
XLogP5.32
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-1,3-dihydroinden-1-ol?
The IUPAC name of (1S)-2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-1,3-dihydroinden-1-ol (CID 152721256) is (1S)-2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-1,3-dihydroinden-1-ol.
What is the SMILES notation for (1S)-2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-1,3-dihydroinden-1-ol?
The canonical SMILES for (1S)-2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-1,3-dihydroinden-1-ol is Cn1cc(Oc2ccc(S(=O)(=O)c3c(OC(F)(F)F)ccc4ccccc34)c3c2CC(F)(F)[C@H]3O)cn1.
What is the InChIKey of (1S)-2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-1,3-dihydroinden-1-ol?
The InChIKey is ZVRHZWBEFUATEC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H17F5N2O5S/c1-31-12-14(11-30-31)35-17-8-9-19(20-16(17)10-23(25,26)22(20)32)37(33,34)21-15-5-3-2-4-13(15)6-7-18(21)36-24(27,28)29/h2-9,11-12,22,32H,10H2,1H3/t22-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-1,3-dihydroinden-1-ol?
(1S)-2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-1,3-dihydroinden-1-ol has a molecular weight of 540.47 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-1,3-dihydroinden-1-ol is sourced from PubChem (CID 152721256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).