N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide

C28H37FN8O3S — CID 123793266

IUPACN-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(N4CCC4)cc(N4CCNC(CF)C4)n3n2)c1
InChIInChI=1S/C28H37FN8O3S/c1-19-7-8-22(33-41(2,39)40)21(14-19)28(38)36-12-4-3-6-24(36)23-15-26-31-25(34-10-5-11-34)16-27(37(26)32-23)35-13-9-30-20(17-29)18-35/h7-8,14-16,20,24,30,33H,3-6,9-13,17-18H2,1-2H3
InChIKeyOGKSNAFURQVWOF-UHFFFAOYSA-N
MW584.72 g/mol
LogP2.73
Rot. Bonds7

About N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide

N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide (PubChem CID 123793266) has the molecular formula C28H37FN8O3S and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
PubChem CID123793266
Molecular FormulaC28H37FN8O3S
Molecular Weight584.72 g/mol
Exact Mass584.27
IUPAC NameN-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(N4CCC4)cc(N4CCNC(CF)C4)n3n2)c1
InChIInChI=1S/C28H37FN8O3S/c1-19-7-8-22(33-41(2,39)40)21(14-19)28(38)36-12-4-3-6-24(36)23-15-26-31-25(34-10-5-11-34)16-27(37(26)32-23)35-13-9-30-20(17-29)18-35/h7-8,14-16,20,24,30,33H,3-6,9-13,17-18H2,1-2H3
InChIKeyOGKSNAFURQVWOF-UHFFFAOYSA-N
XLogP2.73
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-methyl-2-[(2S)-2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 121406395
N-[(1S)-1-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]propyl]-5-ethyl-2-(methanesulfonamido)-N-methylbenzamide
CID 140311614
N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 54764003
N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 56598098
N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029357
N-[2-[(2S)-2-(5-cyclopropylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 58029400
N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029505
N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 58030031
N-[4-methyl-2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58030032
N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58030143
N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 67523035
N-[2-[(2S)-2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 89849793

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
The IUPAC name of N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide (CID 123793266) is N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide is Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(N4CCC4)cc(N4CCNC(CF)C4)n3n2)c1.
What is the InChIKey of N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
The InChIKey is OGKSNAFURQVWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN8O3S/c1-19-7-8-22(33-41(2,39)40)21(14-19)28(38)36-12-4-3-6-24(36)23-15-26-31-25(34-10-5-11-34)16-27(37(26)32-23)35-13-9-30-20(17-29)18-35/h7-8,14-16,20,24,30,33H,3-6,9-13,17-18H2,1-2H3.
What are the key properties of N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide has a molecular weight of 584.72 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide is sourced from PubChem (CID 123793266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).