4-[4-[[5-[6-[3-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine

C23H22F3N9O — CID 177157044

IUPAC4-[4-[[5-[6-[3-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine
SMILESCn1nc(-c2ccc(N3CC(F)(COC(F)F)C3)nc2)nc1Nc1ccc(-c2ccnc(N)n2)cc1
InChIInChI=1S/C23H22F3N9O/c1-34-22(30-16-5-2-14(3-6-16)17-8-9-28-21(27)31-17)32-19(33-34)15-4-7-18(29-10-15)35-11-23(26,12-35)13-36-20(24)25/h2-10,20H,11-13H2,1H3,(H2,27,28,31)(H,30,32,33)
InChIKeyYWQIORNNSYGCMC-UHFFFAOYSA-N
MW497.49 g/mol
LogP3.43
Rot. Bonds8

About 4-[4-[[5-[6-[3-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine

4-[4-[[5-[6-[3-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine (PubChem CID 177157044) has the molecular formula C23H22F3N9O and a molecular weight of 497.49 g/mol. Its IUPAC name is 4-[4-[[5-[6-[3-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[[5-[6-[3-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine
PubChem CID177157044
Molecular FormulaC23H22F3N9O
Molecular Weight497.49 g/mol
Exact Mass497.19
IUPAC Name4-[4-[[5-[6-[3-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine
SMILESCn1nc(-c2ccc(N3CC(F)(COC(F)F)C3)nc2)nc1Nc1ccc(-c2ccnc(N)n2)cc1
InChIInChI=1S/C23H22F3N9O/c1-34-22(30-16-5-2-14(3-6-16)17-8-9-28-21(27)31-17)32-19(33-34)15-4-7-18(29-10-15)35-11-23(26,12-35)13-36-20(24)25/h2-10,20H,11-13H2,1H3,(H2,27,28,31)(H,30,32,33)
InChIKeyYWQIORNNSYGCMC-UHFFFAOYSA-N
XLogP3.43
TPSA119.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[[5-[6-[3-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[6-[3-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-[[5-[6-[3-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine (CID 177157044) is 4-[4-[[5-[6-[3-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[[5-[6-[3-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[[5-[6-[3-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine is Cn1nc(-c2ccc(N3CC(F)(COC(F)F)C3)nc2)nc1Nc1ccc(-c2ccnc(N)n2)cc1.
What is the InChIKey of 4-[4-[[5-[6-[3-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine?
The InChIKey is YWQIORNNSYGCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N9O/c1-34-22(30-16-5-2-14(3-6-16)17-8-9-28-21(27)31-17)32-19(33-34)15-4-7-18(29-10-15)35-11-23(26,12-35)13-36-20(24)25/h2-10,20H,11-13H2,1H3,(H2,27,28,31)(H,30,32,33).
What are the key properties of 4-[4-[[5-[6-[3-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine?
4-[4-[[5-[6-[3-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine has a molecular weight of 497.49 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-[6-[3-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 177157044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).