N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-2-fluoro-5-(trifluoromethyl)benzenesulfonamide

C33H32F4N6O2S — CID 142539010

IUPACN-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-2-fluoro-5-(trifluoromethyl)benzenesulfonamide
SMILESCNC1CC=C(c2cnc(N)c3c(-c4ccc(NS(=O)(=O)c5cc(C(F)(F)F)ccc5F)c5ccccc45)nc(C(C)C)n23)CC1
InChIInChI=1S/C33H32F4N6O2S/c1-18(2)32-41-29(30-31(38)40-17-27(43(30)32)19-8-11-21(39-3)12-9-19)24-13-15-26(23-7-5-4-6-22(23)24)42-46(44,45)28-16-20(33(35,36)37)10-14-25(28)34/h4-8,10,13-18,21,39,42H,9,11-12H2,1-3H3,(H2,38,40)
InChIKeyLBZSISMGHMTWJZ-UHFFFAOYSA-N
MW652.72 g/mol
LogP7.37
Rot. Bonds7

About N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-2-fluoro-5-(trifluoromethyl)benzenesulfonamide

N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-2-fluoro-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 142539010) has the molecular formula C33H32F4N6O2S and a molecular weight of 652.72 g/mol. Its IUPAC name is N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-2-fluoro-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-2-fluoro-5-(trifluoromethyl)benzenesulfonamide
PubChem CID142539010
Molecular FormulaC33H32F4N6O2S
Molecular Weight652.72 g/mol
Exact Mass652.22
IUPAC NameN-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-2-fluoro-5-(trifluoromethyl)benzenesulfonamide
SMILESCNC1CC=C(c2cnc(N)c3c(-c4ccc(NS(=O)(=O)c5cc(C(F)(F)F)ccc5F)c5ccccc45)nc(C(C)C)n23)CC1
InChIInChI=1S/C33H32F4N6O2S/c1-18(2)32-41-29(30-31(38)40-17-27(43(30)32)19-8-11-21(39-3)12-9-19)24-13-15-26(23-7-5-4-6-22(23)24)42-46(44,45)28-16-20(33(35,36)37)10-14-25(28)34/h4-8,10,13-18,21,39,42H,9,11-12H2,1-3H3,(H2,38,40)
InChIKeyLBZSISMGHMTWJZ-UHFFFAOYSA-N
XLogP7.37
TPSA114.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.72
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-2-fluoro-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-2-fluoro-5-(trifluoromethyl)benzenesulfonamide (CID 142539010) is N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-2-fluoro-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-2-fluoro-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-2-fluoro-5-(trifluoromethyl)benzenesulfonamide is CNC1CC=C(c2cnc(N)c3c(-c4ccc(NS(=O)(=O)c5cc(C(F)(F)F)ccc5F)c5ccccc45)nc(C(C)C)n23)CC1.
What is the InChIKey of N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-2-fluoro-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LBZSISMGHMTWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N6O2S/c1-18(2)32-41-29(30-31(38)40-17-27(43(30)32)19-8-11-21(39-3)12-9-19)24-13-15-26(23-7-5-4-6-22(23)24)42-46(44,45)28-16-20(33(35,36)37)10-14-25(28)34/h4-8,10,13-18,21,39,42H,9,11-12H2,1-3H3,(H2,38,40).
What are the key properties of N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-2-fluoro-5-(trifluoromethyl)benzenesulfonamide?
N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-2-fluoro-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 652.72 g/mol, XLogP of 7.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-2-fluoro-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 142539010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).