tert-butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate

C31H32FN5O4S — CID 10579279

IUPACtert-butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate
SMILESCc1nc2cnccc2n1C1CCN(S(=O)(=O)c2cn(C(=O)OC(C)(C)C)c3cc(-c4ccc(F)cc4)ccc23)CC1
InChIInChI=1S/C31H32FN5O4S/c1-20-34-26-18-33-14-11-27(26)37(20)24-12-15-35(16-13-24)42(39,40)29-19-36(30(38)41-31(2,3)4)28-17-22(7-10-25(28)29)21-5-8-23(32)9-6-21/h5-11,14,17-19,24H,12-13,15-16H2,1-4H3
InChIKeyKVWWAAYTPIIGAU-UHFFFAOYSA-N
MW589.69 g/mol
LogP6.31
Rot. Bonds4

About tert-butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate

tert-butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate (PubChem CID 10579279) has the molecular formula C31H32FN5O4S and a molecular weight of 589.69 g/mol. Its IUPAC name is tert-butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate
PubChem CID10579279
Molecular FormulaC31H32FN5O4S
Molecular Weight589.69 g/mol
Exact Mass589.22
IUPAC Nametert-butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate
SMILESCc1nc2cnccc2n1C1CCN(S(=O)(=O)c2cn(C(=O)OC(C)(C)C)c3cc(-c4ccc(F)cc4)ccc23)CC1
InChIInChI=1S/C31H32FN5O4S/c1-20-34-26-18-33-14-11-27(26)37(20)24-12-15-35(16-13-24)42(39,40)29-19-36(30(38)41-31(2,3)4)28-17-22(7-10-25(28)29)21-5-8-23(32)9-6-21/h5-11,14,17-19,24H,12-13,15-16H2,1-4H3
InChIKeyKVWWAAYTPIIGAU-UHFFFAOYSA-N
XLogP6.31
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate?
The IUPAC name of tert-butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate (CID 10579279) is tert-butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate is Cc1nc2cnccc2n1C1CCN(S(=O)(=O)c2cn(C(=O)OC(C)(C)C)c3cc(-c4ccc(F)cc4)ccc23)CC1.
What is the InChIKey of tert-butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate?
The InChIKey is KVWWAAYTPIIGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O4S/c1-20-34-26-18-33-14-11-27(26)37(20)24-12-15-35(16-13-24)42(39,40)29-19-36(30(38)41-31(2,3)4)28-17-22(7-10-25(28)29)21-5-8-23(32)9-6-21/h5-11,14,17-19,24H,12-13,15-16H2,1-4H3.
What are the key properties of tert-butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate?
tert-butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate has a molecular weight of 589.69 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate is sourced from PubChem (CID 10579279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).