[2-cyclobutyl-5-(1-methylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid

C28H34F3N5O5S — CID 86641498

IUPAC[2-cyclobutyl-5-(1-methylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)c3cn(C)cn3)CCN(C3CCC3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N5O3S.C2HF3O2/c1-18-8-11-29(12-9-18)26(32)19-6-7-23-21(14-19)22-15-30(20-4-3-5-20)13-10-24(22)31(23)35(33,34)25-16-28(2)17-27-25;3-2(4,5)1(6)7/h6-7,14,16-18,20H,3-5,8-13,15H2,1-2H3;(H,6,7)
InChIKeyYWKMNOAOUCAASV-UHFFFAOYSA-N
MW609.67 g/mol
LogP4.03
Rot. Bonds4

About [2-cyclobutyl-5-(1-methylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid

[2-cyclobutyl-5-(1-methylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 86641498) has the molecular formula C28H34F3N5O5S and a molecular weight of 609.67 g/mol. Its IUPAC name is [2-cyclobutyl-5-(1-methylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-cyclobutyl-5-(1-methylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID86641498
Molecular FormulaC28H34F3N5O5S
Molecular Weight609.67 g/mol
Exact Mass609.22
IUPAC Name[2-cyclobutyl-5-(1-methylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)c3cn(C)cn3)CCN(C3CCC3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N5O3S.C2HF3O2/c1-18-8-11-29(12-9-18)26(32)19-6-7-23-21(14-19)22-15-30(20-4-3-5-20)13-10-24(22)31(23)35(33,34)25-16-28(2)17-27-25;3-2(4,5)1(6)7/h6-7,14,16-18,20H,3-5,8-13,15H2,1-2H3;(H,6,7)
InChIKeyYWKMNOAOUCAASV-UHFFFAOYSA-N
XLogP4.03
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.67
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 57396173
N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyridine-2-sulfonamide
CID 17758898
1-[(2-fluorophenyl)methyl]-N-(1-methylimidazol-4-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
CID 58132708
N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]-1-methylimidazole-4-sulfonamide
CID 67261417
N-(3,5-difluorophenyl)-5-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1H-indole-2-carboxamide
CID 73670251
5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-8-[(4-methylpiperidin-1-yl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole TFA salt
CID 86641499
1-({2-(tert-butoxycarbonyl)-8-[(4-methylpiperidin-1-yl)carbonyl]-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl}sulfonyl)-3-methyl-1H-imidazol-3-ium triflate
CID 86641500
2,2,2-Trifluoro-N-(4-fluoro-3-{1-[1-(2-methoxy-ethyl)-4-(1-methyl-1H-imidazole-4-sulfonylamino)-1H-indole-3-carbonyl]-piperidin-4-yl}-benzyl)-acetamide
CID 86671655
[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate
CID 90761492
[3-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]-1-methylindol-7-yl]-[4-(3-methylimidazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 132085593
(5-imidazol-1-ylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate
CID 159068072
1-[(2-fluorophenyl)methyl]-N-(1-methylimidazol-4-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide;methane
CID 161698494

Frequently Asked Questions

What is the IUPAC name of [2-cyclobutyl-5-(1-methylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-cyclobutyl-5-(1-methylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 86641498) is [2-cyclobutyl-5-(1-methylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-cyclobutyl-5-(1-methylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-cyclobutyl-5-(1-methylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid is CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)c3cn(C)cn3)CCN(C3CCC3)C2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [2-cyclobutyl-5-(1-methylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is YWKMNOAOUCAASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S.C2HF3O2/c1-18-8-11-29(12-9-18)26(32)19-6-7-23-21(14-19)22-15-30(20-4-3-5-20)13-10-24(22)31(23)35(33,34)25-16-28(2)17-27-25;3-2(4,5)1(6)7/h6-7,14,16-18,20H,3-5,8-13,15H2,1-2H3;(H,6,7).
What are the key properties of [2-cyclobutyl-5-(1-methylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
[2-cyclobutyl-5-(1-methylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 609.67 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclobutyl-5-(1-methylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86641498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).