N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

C28H35ClFN7O3S — CID 58029534

IUPACN-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCC[C@@H](CF)C3)n2n1
InChIInChI=1S/C28H35ClFN7O3S/c1-41(39,40)33-22-9-8-20(29)14-21(22)28(38)36-13-3-2-7-24(36)23-15-26-31-25(34-11-5-12-34)16-27(37(26)32-23)35-10-4-6-19(17-30)18-35/h8-9,14-16,19,24,33H,2-7,10-13,17-18H2,1H3/t19-,24-/m0/s1
InChIKeyMMYIVYHJWZTWRU-CYFREDJKSA-N
MW604.15 g/mol
LogP4.52
Rot. Bonds7

About N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 58029534) has the molecular formula C28H35ClFN7O3S and a molecular weight of 604.15 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
PubChem CID58029534
Molecular FormulaC28H35ClFN7O3S
Molecular Weight604.15 g/mol
Exact Mass603.22
IUPAC NameN-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCC[C@@H](CF)C3)n2n1
InChIInChI=1S/C28H35ClFN7O3S/c1-41(39,40)33-22-9-8-20(29)14-21(22)28(38)36-13-3-2-7-24(36)23-15-26-31-25(34-11-5-12-34)16-27(37(26)32-23)35-10-4-6-19(17-30)18-35/h8-9,14-16,19,24,33H,2-7,10-13,17-18H2,1H3/t19-,24-/m0/s1
InChIKeyMMYIVYHJWZTWRU-CYFREDJKSA-N
XLogP4.52
TPSA103.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.15
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Presatovir
CID 58029842
N-[4-chloro-2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 56598769
N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029968
N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 54764003
N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 56597828
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-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 58029481
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-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 58029553
N-[4-chloro-2-[(2S)-2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029619
N-[2-[[(2S)-2-[5-[(3R)-3-Amino-1-pyrrolidinyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-1-piperidinyl]carbonyl]-4-chlorophenyl]methanesulfonamide
CID 58029912

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 58029534) is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCC[C@@H](CF)C3)n2n1.
What is the InChIKey of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The InChIKey is MMYIVYHJWZTWRU-CYFREDJKSA-N. The full InChI is InChI=1S/C28H35ClFN7O3S/c1-41(39,40)33-22-9-8-20(29)14-21(22)28(38)36-13-3-2-7-24(36)23-15-26-31-25(34-11-5-12-34)16-27(37(26)32-23)35-10-4-6-19(17-30)18-35/h8-9,14-16,19,24,33H,2-7,10-13,17-18H2,1H3/t19-,24-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 604.15 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 58029534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).