[8-fluoro-6-(2-fluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol

C31H29F2N5O4S — CID 134449660

IUPAC[8-fluoro-6-(2-fluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol
SMILESCc1cc2cc(C(O)c3c[nH]n4c3nc3cc(Oc5ccccc5F)cc(F)c34)[nH]c2cc1C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C31H29F2N5O4S/c1-17-11-19-12-27(35-25(19)15-21(17)18-7-9-37(10-8-18)43(2,40)41)30(39)22-16-34-38-29-24(33)13-20(14-26(29)36-31(22)38)42-28-6-4-3-5-23(28)32/h3-6,11-16,18,30,34-35,39H,7-10H2,1-2H3
InChIKeyRPJNBBBRBYWXSU-UHFFFAOYSA-N
MW605.67 g/mol
LogP5.90
Rot. Bonds6

About [8-fluoro-6-(2-fluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol

[8-fluoro-6-(2-fluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol (PubChem CID 134449660) has the molecular formula C31H29F2N5O4S and a molecular weight of 605.67 g/mol. Its IUPAC name is [8-fluoro-6-(2-fluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol.

Molecular Properties

Compound Name[8-fluoro-6-(2-fluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol
PubChem CID134449660
Molecular FormulaC31H29F2N5O4S
Molecular Weight605.67 g/mol
Exact Mass605.19
IUPAC Name[8-fluoro-6-(2-fluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol
SMILESCc1cc2cc(C(O)c3c[nH]n4c3nc3cc(Oc5ccccc5F)cc(F)c34)[nH]c2cc1C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C31H29F2N5O4S/c1-17-11-19-12-27(35-25(19)15-21(17)18-7-9-37(10-8-18)43(2,40)41)30(39)22-16-34-38-29-24(33)13-20(14-26(29)36-31(22)38)42-28-6-4-3-5-23(28)32/h3-6,11-16,18,30,34-35,39H,7-10H2,1-2H3
InChIKeyRPJNBBBRBYWXSU-UHFFFAOYSA-N
XLogP5.90
TPSA115.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-fluoro-6-(2-fluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol?
The IUPAC name of [8-fluoro-6-(2-fluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol (CID 134449660) is [8-fluoro-6-(2-fluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol.
What is the SMILES notation for [8-fluoro-6-(2-fluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol?
The canonical SMILES for [8-fluoro-6-(2-fluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol is Cc1cc2cc(C(O)c3c[nH]n4c3nc3cc(Oc5ccccc5F)cc(F)c34)[nH]c2cc1C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of [8-fluoro-6-(2-fluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol?
The InChIKey is RPJNBBBRBYWXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O4S/c1-17-11-19-12-27(35-25(19)15-21(17)18-7-9-37(10-8-18)43(2,40)41)30(39)22-16-34-38-29-24(33)13-20(14-26(29)36-31(22)38)42-28-6-4-3-5-23(28)32/h3-6,11-16,18,30,34-35,39H,7-10H2,1-2H3.
What are the key properties of [8-fluoro-6-(2-fluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol?
[8-fluoro-6-(2-fluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol has a molecular weight of 605.67 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-fluoro-6-(2-fluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol is sourced from PubChem (CID 134449660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).