1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]indazole

C29H26F4N6O2S — CID 166916649

IUPAC1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccc(C(F)(F)F)cn2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C29H26F4N6O2S/c1-19-11-27-20(14-36-39(27)24-7-4-22(30)5-8-24)12-26(19)28(13-23-6-3-21(15-34-23)29(31,32)33)9-10-38(18-28)42(40,41)25-16-35-37(2)17-25/h3-8,11-12,14-17H,9-10,13,18H2,1-2H3
InChIKeyLVXMMWAEFWGRHF-UHFFFAOYSA-N
MW598.63 g/mol
LogP5.20
Rot. Bonds6

About 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]indazole

1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]indazole (PubChem CID 166916649) has the molecular formula C29H26F4N6O2S and a molecular weight of 598.63 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]indazole
PubChem CID166916649
Molecular FormulaC29H26F4N6O2S
Molecular Weight598.63 g/mol
Exact Mass598.18
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccc(C(F)(F)F)cn2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C29H26F4N6O2S/c1-19-11-27-20(14-36-39(27)24-7-4-22(30)5-8-24)12-26(19)28(13-23-6-3-21(15-34-23)29(31,32)33)9-10-38(18-28)42(40,41)25-16-35-37(2)17-25/h3-8,11-12,14-17H,9-10,13,18H2,1-2H3
InChIKeyLVXMMWAEFWGRHF-UHFFFAOYSA-N
XLogP5.20
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]indazole (CID 166916649) is 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]indazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccc(C(F)(F)F)cn2)CCN(S(=O)(=O)c2cnn(C)c2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]indazole?
The InChIKey is LVXMMWAEFWGRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N6O2S/c1-19-11-27-20(14-36-39(27)24-7-4-22(30)5-8-24)12-26(19)28(13-23-6-3-21(15-34-23)29(31,32)33)9-10-38(18-28)42(40,41)25-16-35-37(2)17-25/h3-8,11-12,14-17H,9-10,13,18H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]indazole has a molecular weight of 598.63 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]indazole is sourced from PubChem (CID 166916649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).