N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C23H26ClFN6O3S — CID 56598239

IUPACN-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1cc(N2CC(F)C2)nc2cc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)nn12
InChIInChI=1S/C23H26ClFN6O3S/c1-14-9-21(29-12-16(25)13-29)26-22-11-19(27-31(14)22)20-5-3-4-8-30(20)23(32)17-10-15(24)6-7-18(17)28-35(2,33)34/h6-7,9-11,16,20,28H,3-5,8,12-13H2,1-2H3/t20-/m0/s1
InChIKeyQLSAYIJLROYTNW-FQEVSTJZSA-N
MW521.02 g/mol
LogP3.59
Rot. Bonds5

About N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 56598239) has the molecular formula C23H26ClFN6O3S and a molecular weight of 521.02 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID56598239
Molecular FormulaC23H26ClFN6O3S
Molecular Weight521.02 g/mol
Exact Mass520.15
IUPAC NameN-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1cc(N2CC(F)C2)nc2cc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)nn12
InChIInChI=1S/C23H26ClFN6O3S/c1-14-9-21(29-12-16(25)13-29)26-22-11-19(27-31(14)22)20-5-3-4-8-30(20)23(32)17-10-15(24)6-7-18(17)28-35(2,33)34/h6-7,9-11,16,20,28H,3-5,8,12-13H2,1-2H3/t20-/m0/s1
InChIKeyQLSAYIJLROYTNW-FQEVSTJZSA-N
XLogP3.59
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 56598239) is N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-7-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-fluoroazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1cc(N2CC(F)C2)nc2cc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)nn12.
What is the InChIKey of N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is QLSAYIJLROYTNW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26ClFN6O3S/c1-14-9-21(29-12-16(25)13-29)26-22-11-19(27-31(14)22)20-5-3-4-8-30(20)23(32)17-10-15(24)6-7-18(17)28-35(2,33)34/h6-7,9-11,16,20,28H,3-5,8,12-13H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 521.02 g/mol, XLogP of 3.59, 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-fluoroazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 56598239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).