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 hydrogen

C23H27F4N7OS — CID 158854745

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;molecular hydrogen
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(C(=O)NCC(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H]
InChIInChI=1S/C23H23F4N7OS.2H2/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);2*1H
InChIKeyIZXCBNNKSBBDGU-UHFFFAOYSA-N
MW525.58 g/mol
LogP5.13
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;molecular hydrogen

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 hydrogen (PubChem CID 158854745) has the molecular formula C23H27F4N7OS and a molecular weight of 525.58 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 hydrogen.

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;molecular hydrogen
PubChem CID158854745
Molecular FormulaC23H27F4N7OS
Molecular Weight525.58 g/mol
Exact Mass525.19
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;molecular hydrogen
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(C(=O)NCC(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H]
InChIInChI=1S/C23H23F4N7OS.2H2/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);2*1H
InChIKeyIZXCBNNKSBBDGU-UHFFFAOYSA-N
XLogP5.13
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 55.13
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;molecular hydrogen?
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;molecular hydrogen (CID 158854745) 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 hydrogen.
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;molecular hydrogen?
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;molecular hydrogen is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(C(=O)NCC(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H].
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;molecular hydrogen?
The InChIKey is IZXCBNNKSBBDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N7OS.2H2/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);2*1H.
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;molecular hydrogen?
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 hydrogen has a molecular weight of 525.58 g/mol, XLogP of 5.13, 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;molecular hydrogen is sourced from PubChem (CID 158854745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).