N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-7-(2,2,2-trifluoroacetyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-sulfonamide

C32H27BrF3N5O4S — CID 142870554

IUPACN-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-7-(2,2,2-trifluoroacetyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-sulfonamide
SMILESO=C(C1CCc2ccc(S(=O)(=O)Nc3cccc(CNc4cc(-c5ccccc5O)nc5c(Br)cnn45)c3)cc2CC1)C(F)(F)F
InChIInChI=1S/C32H27BrF3N5O4S/c33-26-18-38-41-29(16-27(39-31(26)41)25-6-1-2-7-28(25)42)37-17-19-4-3-5-23(14-19)40-46(44,45)24-13-12-20-8-9-21(10-11-22(20)15-24)30(43)32(34,35)36/h1-7,12-16,18,21,37,40,42H,8-11,17H2
InChIKeyKIPAHHJQUMYCDW-UHFFFAOYSA-N
MW714.56 g/mol
LogP6.90
Rot. Bonds8

About N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-7-(2,2,2-trifluoroacetyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-sulfonamide

N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-7-(2,2,2-trifluoroacetyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-sulfonamide (PubChem CID 142870554) has the molecular formula C32H27BrF3N5O4S and a molecular weight of 714.56 g/mol. Its IUPAC name is N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-7-(2,2,2-trifluoroacetyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-7-(2,2,2-trifluoroacetyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-sulfonamide
PubChem CID142870554
Molecular FormulaC32H27BrF3N5O4S
Molecular Weight714.56 g/mol
Exact Mass713.09
IUPAC NameN-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-7-(2,2,2-trifluoroacetyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-sulfonamide
SMILESO=C(C1CCc2ccc(S(=O)(=O)Nc3cccc(CNc4cc(-c5ccccc5O)nc5c(Br)cnn45)c3)cc2CC1)C(F)(F)F
InChIInChI=1S/C32H27BrF3N5O4S/c33-26-18-38-41-29(16-27(39-31(26)41)25-6-1-2-7-28(25)42)37-17-19-4-3-5-23(14-19)40-46(44,45)24-13-12-20-8-9-21(10-11-22(20)15-24)30(43)32(34,35)36/h1-7,12-16,18,21,37,40,42H,8-11,17H2
InChIKeyKIPAHHJQUMYCDW-UHFFFAOYSA-N
XLogP6.90
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.56
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-7-(2,2,2-trifluoroacetyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-sulfonamide with MolForge

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Related Compounds

N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide
CID 143090412
CID 136607112
CID 136607112
(2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 143090397
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide
CID 21067621
2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142871354
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide
CID 21068183
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]naphthalene-2-sulfonamide
CID 21068357
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-tert-butylbenzenesulfonamide
CID 21068222
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methylbenzenesulfonamide
CID 21068196
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methylbenzenesulfonamide
CID 21068214
1-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 162556381
N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide
CID 142871357

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-7-(2,2,2-trifluoroacetyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-sulfonamide?
The IUPAC name of N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-7-(2,2,2-trifluoroacetyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-sulfonamide (CID 142870554) is N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-7-(2,2,2-trifluoroacetyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-sulfonamide.
What is the SMILES notation for N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-7-(2,2,2-trifluoroacetyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-sulfonamide?
The canonical SMILES for N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-7-(2,2,2-trifluoroacetyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-sulfonamide is O=C(C1CCc2ccc(S(=O)(=O)Nc3cccc(CNc4cc(-c5ccccc5O)nc5c(Br)cnn45)c3)cc2CC1)C(F)(F)F.
What is the InChIKey of N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-7-(2,2,2-trifluoroacetyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-sulfonamide?
The InChIKey is KIPAHHJQUMYCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrF3N5O4S/c33-26-18-38-41-29(16-27(39-31(26)41)25-6-1-2-7-28(25)42)37-17-19-4-3-5-23(14-19)40-46(44,45)24-13-12-20-8-9-21(10-11-22(20)15-24)30(43)32(34,35)36/h1-7,12-16,18,21,37,40,42H,8-11,17H2.
What are the key properties of N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-7-(2,2,2-trifluoroacetyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-sulfonamide?
N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-7-(2,2,2-trifluoroacetyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-sulfonamide has a molecular weight of 714.56 g/mol, XLogP of 6.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-7-(2,2,2-trifluoroacetyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-sulfonamide is sourced from PubChem (CID 142870554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).