N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C25H30ClFN6O3S — CID 58029461

IUPACN-[4-chloro-2-[(2S)-2-[5-(3-fluoro-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(C)(F)C1
InChIInChI=1S/C25H30ClFN6O3S/c1-16-14-33-22(28-23(16)31-11-9-25(2,27)15-31)13-20(29-33)21-6-4-5-10-32(21)24(34)18-12-17(26)7-8-19(18)30-37(3,35)36/h7-8,12-14,21,30H,4-6,9-11,15H2,1-3H3/t21-,25?/m0/s1
InChIKeyPMRJOPFWTRGDBK-BWDMCYIDSA-N
MW549.07 g/mol
LogP4.37
Rot. Bonds5

About N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 58029461) has the molecular formula C25H30ClFN6O3S and a molecular weight of 549.07 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2S)-2-[5-(3-fluoro-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID58029461
Molecular FormulaC25H30ClFN6O3S
Molecular Weight549.07 g/mol
Exact Mass548.18
IUPAC NameN-[4-chloro-2-[(2S)-2-[5-(3-fluoro-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(C)(F)C1
InChIInChI=1S/C25H30ClFN6O3S/c1-16-14-33-22(28-23(16)31-11-9-25(2,27)15-31)13-20(29-33)21-6-4-5-10-32(21)24(34)18-12-17(26)7-8-19(18)30-37(3,35)36/h7-8,12-14,21,30H,4-6,9-11,15H2,1-3H3/t21-,25?/m0/s1
InChIKeyPMRJOPFWTRGDBK-BWDMCYIDSA-N
XLogP4.37
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.07
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 58029461) is N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(C)(F)C1.
What is the InChIKey of N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is PMRJOPFWTRGDBK-BWDMCYIDSA-N. The full InChI is InChI=1S/C25H30ClFN6O3S/c1-16-14-33-22(28-23(16)31-11-9-25(2,27)15-31)13-20(29-33)21-6-4-5-10-32(21)24(34)18-12-17(26)7-8-19(18)30-37(3,35)36/h7-8,12-14,21,30H,4-6,9-11,15H2,1-3H3/t21-,25?/m0/s1.
What are the key properties of N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 549.07 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-3-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58029461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).