N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

C28H36ClFN8O3S — CID 58029679

IUPACN-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-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(N3CCN(CCF)CC3)n2n1
InChIInChI=1S/C28H36ClFN8O3S/c1-42(40,41)33-22-7-6-20(29)17-21(22)28(39)37-11-3-2-5-24(37)23-18-26-31-25(35-9-4-10-35)19-27(38(26)32-23)36-15-13-34(12-8-30)14-16-36/h6-7,17-19,24,33H,2-5,8-16H2,1H3/t24-/m0/s1
InChIKeyICLVDQHQKHIVGB-DEOSSOPVSA-N
MW619.17 g/mol
LogP3.42
Rot. Bonds8

About N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 58029679) has the molecular formula C28H36ClFN8O3S and a molecular weight of 619.17 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-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-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
PubChem CID58029679
Molecular FormulaC28H36ClFN8O3S
Molecular Weight619.17 g/mol
Exact Mass618.23
IUPAC NameN-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-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(N3CCN(CCF)CC3)n2n1
InChIInChI=1S/C28H36ClFN8O3S/c1-42(40,41)33-22-7-6-20(29)17-21(22)28(39)37-11-3-2-5-24(37)23-18-26-31-25(35-9-4-10-35)19-27(38(26)32-23)36-15-13-34(12-8-30)14-16-36/h6-7,17-19,24,33H,2-5,8-16H2,1H3/t24-/m0/s1
InChIKeyICLVDQHQKHIVGB-DEOSSOPVSA-N
XLogP3.42
TPSA106.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.17
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-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-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 58029679) is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-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-[4-(2-fluoroethyl)piperazin-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-[4-(2-fluoroethyl)piperazin-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(N3CCN(CCF)CC3)n2n1.
What is the InChIKey of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The InChIKey is ICLVDQHQKHIVGB-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H36ClFN8O3S/c1-42(40,41)33-22-7-6-20(29)17-21(22)28(39)37-11-3-2-5-24(37)23-18-26-31-25(35-9-4-10-35)19-27(38(26)32-23)36-15-13-34(12-8-30)14-16-36/h6-7,17-19,24,33H,2-5,8-16H2,1H3/t24-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 619.17 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 58029679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).