N-[2-[(2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide

C22H26FN5O4S — CID 58029493

IUPACN-[2-[(2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide
SMILESCc1nc2cc([C@@H]3C[C@@H](C)CCN3C(=O)c3cc(F)ccc3NS(C)(=O)=O)[nH]n2c(=O)c1C
InChIInChI=1S/C22H26FN5O4S/c1-12-7-8-27(22(30)16-10-15(23)5-6-17(16)26-33(4,31)32)19(9-12)18-11-20-24-14(3)13(2)21(29)28(20)25-18/h5-6,10-12,19,25-26H,7-9H2,1-4H3/t12-,19-/m0/s1
InChIKeyFWOPNZMATOJEBP-BUXKBTBVSA-N
MW475.55 g/mol
LogP2.76
Rot. Bonds4

About N-[2-[(2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide

N-[2-[(2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide (PubChem CID 58029493) has the molecular formula C22H26FN5O4S and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[2-[(2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide
PubChem CID58029493
Molecular FormulaC22H26FN5O4S
Molecular Weight475.55 g/mol
Exact Mass475.17
IUPAC NameN-[2-[(2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide
SMILESCc1nc2cc([C@@H]3C[C@@H](C)CCN3C(=O)c3cc(F)ccc3NS(C)(=O)=O)[nH]n2c(=O)c1C
InChIInChI=1S/C22H26FN5O4S/c1-12-7-8-27(22(30)16-10-15(23)5-6-17(16)26-33(4,31)32)19(9-12)18-11-20-24-14(3)13(2)21(29)28(20)25-18/h5-6,10-12,19,25-26H,7-9H2,1-4H3/t12-,19-/m0/s1
InChIKeyFWOPNZMATOJEBP-BUXKBTBVSA-N
XLogP2.76
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]cyclopropanesulfonamide
CID 56597965
N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-6-fluorophenyl]methanesulfonamide
CID 58029398
N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide
CID 58029478
N-[4-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029607
N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029644
methyl N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate
CID 58029681
N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 58029732
N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 58029744
N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 58029772
N-[4-bromo-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029776
N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-5-fluorophenyl]methanesulfonamide
CID 58029809
2-[(2S)-1-(2-aminobenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 58029868

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide (CID 58029493) is N-[2-[(2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide is Cc1nc2cc([C@@H]3C[C@@H](C)CCN3C(=O)c3cc(F)ccc3NS(C)(=O)=O)[nH]n2c(=O)c1C.
What is the InChIKey of N-[2-[(2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide?
The InChIKey is FWOPNZMATOJEBP-BUXKBTBVSA-N. The full InChI is InChI=1S/C22H26FN5O4S/c1-12-7-8-27(22(30)16-10-15(23)5-6-17(16)26-33(4,31)32)19(9-12)18-11-20-24-14(3)13(2)21(29)28(20)25-18/h5-6,10-12,19,25-26H,7-9H2,1-4H3/t12-,19-/m0/s1.
What are the key properties of N-[2-[(2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide?
N-[2-[(2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide has a molecular weight of 475.55 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 58029493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).