N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C28H34ClF3N8O4S — CID 56598505

IUPACN-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(O)C3)cc(N3CCN(CC(F)(F)F)CC3)n2n1
InChIInChI=1S/C28H34ClF3N8O4S/c1-45(43,44)35-21-6-5-18(29)12-20(21)27(42)39-7-3-2-4-23(39)22-13-25-33-24(38-15-19(41)16-38)14-26(40(25)34-22)37-10-8-36(9-11-37)17-28(30,31)32/h5-6,12-14,19,23,35,41H,2-4,7-11,15-17H2,1H3/t23-/m0/s1
InChIKeyFJIPSKMAHBKAJJ-QHCPKHFHSA-N
MW671.15 g/mol
LogP2.99
Rot. Bonds7

About N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 56598505) has the molecular formula C28H34ClF3N8O4S and a molecular weight of 671.15 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID56598505
Molecular FormulaC28H34ClF3N8O4S
Molecular Weight671.15 g/mol
Exact Mass670.21
IUPAC NameN-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(O)C3)cc(N3CCN(CC(F)(F)F)CC3)n2n1
InChIInChI=1S/C28H34ClF3N8O4S/c1-45(43,44)35-21-6-5-18(29)12-20(21)27(42)39-7-3-2-4-23(39)22-13-25-33-24(38-15-19(41)16-38)14-26(40(25)34-22)37-10-8-36(9-11-37)17-28(30,31)32/h5-6,12-14,19,23,35,41H,2-4,7-11,15-17H2,1H3/t23-/m0/s1
InChIKeyFJIPSKMAHBKAJJ-QHCPKHFHSA-N
XLogP2.99
TPSA126.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.15
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 56598505) is N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[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-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(O)C3)cc(N3CCN(CC(F)(F)F)CC3)n2n1.
What is the InChIKey of N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is FJIPSKMAHBKAJJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34ClF3N8O4S/c1-45(43,44)35-21-6-5-18(29)12-20(21)27(42)39-7-3-2-4-23(39)22-13-25-33-24(38-15-19(41)16-38)14-26(40(25)34-22)37-10-8-36(9-11-37)17-28(30,31)32/h5-6,12-14,19,23,35,41H,2-4,7-11,15-17H2,1H3/t23-/m0/s1.
What are the key properties of N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 671.15 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 56598505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).