4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide

C23H23F4N7OS — CID 59420836

IUPAC4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(C(=O)NCC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C23H23F4N7OS/c1-13-8-18(33-32-13)29-17-9-19(34-11-22(24,12-34)15-4-5-15)31-21(30-17)36-16-6-2-14(3-7-16)20(35)28-10-23(25,26)27/h2-3,6-9,15H,4-5,10-12H2,1H3,(H,28,35)(H2,29,30,31,32,33)
InChIKeyAEYYHQVMDLZEGS-UHFFFAOYSA-N
MW521.54 g/mol
LogP4.63
Rot. Bonds8

About 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide

4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 59420836) has the molecular formula C23H23F4N7OS and a molecular weight of 521.54 g/mol. Its IUPAC name is 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID59420836
Molecular FormulaC23H23F4N7OS
Molecular Weight521.54 g/mol
Exact Mass521.16
IUPAC Name4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(C(=O)NCC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C23H23F4N7OS/c1-13-8-18(33-32-13)29-17-9-19(34-11-22(24,12-34)15-4-5-15)31-21(30-17)36-16-6-2-14(3-7-16)20(35)28-10-23(25,26)27/h2-3,6-9,15H,4-5,10-12H2,1H3,(H,28,35)(H2,29,30,31,32,33)
InChIKeyAEYYHQVMDLZEGS-UHFFFAOYSA-N
XLogP4.63
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide (CID 59420836) is 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(C(=O)NCC(F)(F)F)cc3)n2)n[nH]1.
What is the InChIKey of 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is AEYYHQVMDLZEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N7OS/c1-13-8-18(33-32-13)29-17-9-19(34-11-22(24,12-34)15-4-5-15)31-21(30-17)36-16-6-2-14(3-7-16)20(35)28-10-23(25,26)27/h2-3,6-9,15H,4-5,10-12H2,1H3,(H,28,35)(H2,29,30,31,32,33).
What are the key properties of 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide?
4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 521.54 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 59420836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).