1-[7-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-one

C30H30BrClF2N6O3S — CID 21065560

IUPAC1-[7-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-one
SMILESCC(F)(F)C(=O)N1CCc2ccc(S(=O)(=O)N3CCCC(CNc4cc(-c5ccccc5Cl)nc5c(Br)cnn45)C3)cc2C1
InChIInChI=1S/C30H30BrClF2N6O3S/c1-30(33,34)29(41)38-12-10-20-8-9-22(13-21(20)18-38)44(42,43)39-11-4-5-19(17-39)15-35-27-14-26(23-6-2-3-7-25(23)32)37-28-24(31)16-36-40(27)28/h2-3,6-9,13-14,16,19,35H,4-5,10-12,15,17-18H2,1H3
InChIKeyWTAJRGRBEZPBOB-UHFFFAOYSA-N
MW708.03 g/mol
LogP5.86
Rot. Bonds7

About 1-[7-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-one

1-[7-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-one (PubChem CID 21065560) has the molecular formula C30H30BrClF2N6O3S and a molecular weight of 708.03 g/mol. Its IUPAC name is 1-[7-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-one.

Molecular Properties

Compound Name1-[7-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-one
PubChem CID21065560
Molecular FormulaC30H30BrClF2N6O3S
Molecular Weight708.03 g/mol
Exact Mass706.09
IUPAC Name1-[7-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-one
SMILESCC(F)(F)C(=O)N1CCc2ccc(S(=O)(=O)N3CCCC(CNc4cc(-c5ccccc5Cl)nc5c(Br)cnn45)C3)cc2C1
InChIInChI=1S/C30H30BrClF2N6O3S/c1-30(33,34)29(41)38-12-10-20-8-9-22(13-21(20)18-38)44(42,43)39-11-4-5-19(17-39)15-35-27-14-26(23-6-2-3-7-25(23)32)37-28-24(31)16-36-40(27)28/h2-3,6-9,13-14,16,19,35H,4-5,10-12,15,17-18H2,1H3
InChIKeyWTAJRGRBEZPBOB-UHFFFAOYSA-N
XLogP5.86
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.03
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[7-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-one?
The IUPAC name of 1-[7-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-one (CID 21065560) is 1-[7-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-one.
What is the SMILES notation for 1-[7-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-one?
The canonical SMILES for 1-[7-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-one is CC(F)(F)C(=O)N1CCc2ccc(S(=O)(=O)N3CCCC(CNc4cc(-c5ccccc5Cl)nc5c(Br)cnn45)C3)cc2C1.
What is the InChIKey of 1-[7-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-one?
The InChIKey is WTAJRGRBEZPBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrClF2N6O3S/c1-30(33,34)29(41)38-12-10-20-8-9-22(13-21(20)18-38)44(42,43)39-11-4-5-19(17-39)15-35-27-14-26(23-6-2-3-7-25(23)32)37-28-24(31)16-36-40(27)28/h2-3,6-9,13-14,16,19,35H,4-5,10-12,15,17-18H2,1H3.
What are the key properties of 1-[7-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-one?
1-[7-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-one has a molecular weight of 708.03 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-one is sourced from PubChem (CID 21065560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).