5-[3-[[6-(difluoromethyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole

C29H27F3N6O2S — CID 166916665

IUPAC5-[3-[[6-(difluoromethyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccc(C(F)F)nc2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C29H27F3N6O2S/c1-19-11-27-21(15-35-38(27)23-6-4-22(30)5-7-23)12-25(19)29(13-20-3-8-26(28(31)32)33-14-20)9-10-37(18-29)41(39,40)24-16-34-36(2)17-24/h3-8,11-12,14-17,28H,9-10,13,18H2,1-2H3
InChIKeyYXKWSSMMRBNDOG-UHFFFAOYSA-N
MW580.64 g/mol
LogP5.11
Rot. Bonds7

About 5-[3-[[6-(difluoromethyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole

5-[3-[[6-(difluoromethyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 166916665) has the molecular formula C29H27F3N6O2S and a molecular weight of 580.64 g/mol. Its IUPAC name is 5-[3-[[6-(difluoromethyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

Compound Name5-[3-[[6-(difluoromethyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole
PubChem CID166916665
Molecular FormulaC29H27F3N6O2S
Molecular Weight580.64 g/mol
Exact Mass580.19
IUPAC Name5-[3-[[6-(difluoromethyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccc(C(F)F)nc2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C29H27F3N6O2S/c1-19-11-27-21(15-35-38(27)23-6-4-22(30)5-7-23)12-25(19)29(13-20-3-8-26(28(31)32)33-14-20)9-10-37(18-29)41(39,40)24-16-34-36(2)17-24/h3-8,11-12,14-17,28H,9-10,13,18H2,1-2H3
InChIKeyYXKWSSMMRBNDOG-UHFFFAOYSA-N
XLogP5.11
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[6-(difluoromethyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole?
The IUPAC name of 5-[3-[[6-(difluoromethyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole (CID 166916665) is 5-[3-[[6-(difluoromethyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole.
What is the SMILES notation for 5-[3-[[6-(difluoromethyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole?
The canonical SMILES for 5-[3-[[6-(difluoromethyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccc(C(F)F)nc2)CCN(S(=O)(=O)c2cnn(C)c2)C1.
What is the InChIKey of 5-[3-[[6-(difluoromethyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole?
The InChIKey is YXKWSSMMRBNDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2S/c1-19-11-27-21(15-35-38(27)23-6-4-22(30)5-7-23)12-25(19)29(13-20-3-8-26(28(31)32)33-14-20)9-10-37(18-29)41(39,40)24-16-34-36(2)17-24/h3-8,11-12,14-17,28H,9-10,13,18H2,1-2H3.
What are the key properties of 5-[3-[[6-(difluoromethyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole?
5-[3-[[6-(difluoromethyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 580.64 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[6-(difluoromethyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 166916665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).