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

C29H36ClF3N8O3S — CID 58029822

IUPACN-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCC1CN(c2cc(N3CCN(CC(F)(F)F)CC3)n3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cc3n2)C1
InChIInChI=1S/C29H36ClF3N8O3S/c1-19-16-39(17-19)25-15-27(38-11-9-37(10-12-38)18-29(31,32)33)41-26(34-25)14-23(35-41)24-5-3-4-8-40(24)28(42)21-13-20(30)6-7-22(21)36-45(2,43)44/h6-7,13-15,19,24,36H,3-5,8-12,16-18H2,1-2H3/t24-/m0/s1
InChIKeyUJZMDMUNDNAXLS-DEOSSOPVSA-N
MW669.17 g/mol
LogP4.26
Rot. Bonds7

About N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-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-methylazetidin-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 58029822) has the molecular formula C29H36ClF3N8O3S and a molecular weight of 669.17 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-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-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID58029822
Molecular FormulaC29H36ClF3N8O3S
Molecular Weight669.17 g/mol
Exact Mass668.23
IUPAC NameN-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCC1CN(c2cc(N3CCN(CC(F)(F)F)CC3)n3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cc3n2)C1
InChIInChI=1S/C29H36ClF3N8O3S/c1-19-16-39(17-19)25-15-27(38-11-9-37(10-12-38)18-29(31,32)33)41-26(34-25)14-23(35-41)24-5-3-4-8-40(24)28(42)21-13-20(30)6-7-22(21)36-45(2,43)44/h6-7,13-15,19,24,36H,3-5,8-12,16-18H2,1-2H3/t24-/m0/s1
InChIKeyUJZMDMUNDNAXLS-DEOSSOPVSA-N
XLogP4.26
TPSA106.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.17
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-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-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 58029822) is N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-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-methylazetidin-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-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is CC1CN(c2cc(N3CCN(CC(F)(F)F)CC3)n3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cc3n2)C1.
What is the InChIKey of N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-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 UJZMDMUNDNAXLS-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36ClF3N8O3S/c1-19-16-39(17-19)25-15-27(38-11-9-37(10-12-38)18-29(31,32)33)41-26(34-25)14-23(35-41)24-5-3-4-8-40(24)28(42)21-13-20(30)6-7-22(21)36-45(2,43)44/h6-7,13-15,19,24,36H,3-5,8-12,16-18H2,1-2H3/t24-/m0/s1.
What are the key properties of N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-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-methylazetidin-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 669.17 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-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 58029822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).