6-(difluoromethoxy)-1-(4-fluorophenyl)-5-[1-(1-propylpyrrol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indazole

C26H25F3N4O3S — CID 170273803

IUPAC6-(difluoromethoxy)-1-(4-fluorophenyl)-5-[1-(1-propylpyrrol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indazole
SMILESCCCn1ccc(S(=O)(=O)N2CC=C(c3cc4cnn(-c5ccc(F)cc5)c4cc3OC(F)F)CC2)c1
InChIInChI=1S/C26H25F3N4O3S/c1-2-10-31-11-9-22(17-31)37(34,35)32-12-7-18(8-13-32)23-14-19-16-30-33(21-5-3-20(27)4-6-21)24(19)15-25(23)36-26(28)29/h3-7,9,11,14-17,26H,2,8,10,12-13H2,1H3
InChIKeyVYOFPGSZNHIHRJ-UHFFFAOYSA-N
MW530.57 g/mol
LogP5.46
Rot. Bonds8

About 6-(difluoromethoxy)-1-(4-fluorophenyl)-5-[1-(1-propylpyrrol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indazole

6-(difluoromethoxy)-1-(4-fluorophenyl)-5-[1-(1-propylpyrrol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indazole (PubChem CID 170273803) has the molecular formula C26H25F3N4O3S and a molecular weight of 530.57 g/mol. Its IUPAC name is 6-(difluoromethoxy)-1-(4-fluorophenyl)-5-[1-(1-propylpyrrol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indazole.

Molecular Properties

Compound Name6-(difluoromethoxy)-1-(4-fluorophenyl)-5-[1-(1-propylpyrrol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indazole
PubChem CID170273803
Molecular FormulaC26H25F3N4O3S
Molecular Weight530.57 g/mol
Exact Mass530.16
IUPAC Name6-(difluoromethoxy)-1-(4-fluorophenyl)-5-[1-(1-propylpyrrol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indazole
SMILESCCCn1ccc(S(=O)(=O)N2CC=C(c3cc4cnn(-c5ccc(F)cc5)c4cc3OC(F)F)CC2)c1
InChIInChI=1S/C26H25F3N4O3S/c1-2-10-31-11-9-22(17-31)37(34,35)32-12-7-18(8-13-32)23-14-19-16-30-33(21-5-3-20(27)4-6-21)24(19)15-25(23)36-26(28)29/h3-7,9,11,14-17,26H,2,8,10,12-13H2,1H3
InChIKeyVYOFPGSZNHIHRJ-UHFFFAOYSA-N
XLogP5.46
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Fluorophenyl)sulfonyl-6-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 137633855
1-(4-Fluorophenyl)sulfonyl-4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 137652249
US11787780, Example 144
CID 166916291
US11787780, Example 219
CID 166916668
US11787780, Example 217
CID 166916671
US11787780, Example 218
CID 166916686
US11787780, Example 160
CID 166916870
US11787780, Example 166
CID 166916890
US11787780, Example 162
CID 166916908
US11787780, Example 161
CID 166916909
US11787780, Example 243
CID 166917295
US11787780, Example 212
CID 166917316

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-1-(4-fluorophenyl)-5-[1-(1-propylpyrrol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indazole?
The IUPAC name of 6-(difluoromethoxy)-1-(4-fluorophenyl)-5-[1-(1-propylpyrrol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indazole (CID 170273803) is 6-(difluoromethoxy)-1-(4-fluorophenyl)-5-[1-(1-propylpyrrol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indazole.
What is the SMILES notation for 6-(difluoromethoxy)-1-(4-fluorophenyl)-5-[1-(1-propylpyrrol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indazole?
The canonical SMILES for 6-(difluoromethoxy)-1-(4-fluorophenyl)-5-[1-(1-propylpyrrol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indazole is CCCn1ccc(S(=O)(=O)N2CC=C(c3cc4cnn(-c5ccc(F)cc5)c4cc3OC(F)F)CC2)c1.
What is the InChIKey of 6-(difluoromethoxy)-1-(4-fluorophenyl)-5-[1-(1-propylpyrrol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indazole?
The InChIKey is VYOFPGSZNHIHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3S/c1-2-10-31-11-9-22(17-31)37(34,35)32-12-7-18(8-13-32)23-14-19-16-30-33(21-5-3-20(27)4-6-21)24(19)15-25(23)36-26(28)29/h3-7,9,11,14-17,26H,2,8,10,12-13H2,1H3.
What are the key properties of 6-(difluoromethoxy)-1-(4-fluorophenyl)-5-[1-(1-propylpyrrol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indazole?
6-(difluoromethoxy)-1-(4-fluorophenyl)-5-[1-(1-propylpyrrol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indazole has a molecular weight of 530.57 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-1-(4-fluorophenyl)-5-[1-(1-propylpyrrol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indazole is sourced from PubChem (CID 170273803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).