3-propan-2-yloxy-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide

C25H30F3N7O2 — CID 118139421

IUPAC3-propan-2-yloxy-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide
SMILESCC(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(Nc4cnn(C(C)C)c4)n3)cc2C(F)(F)F)C1
InChIInChI=1S/C25H30F3N7O2/c1-15(2)35-12-19(11-31-35)32-23-29-8-7-22(33-23)17-5-6-18(21(9-17)25(26,27)28)10-30-24(36)34-13-20(14-34)37-16(3)4/h5-9,11-12,15-16,20H,10,13-14H2,1-4H3,(H,30,36)(H,29,32,33)
InChIKeyQFOMTJUAUCTPHV-UHFFFAOYSA-N
MW517.56 g/mol
LogP5.00
Rot. Bonds8

About 3-propan-2-yloxy-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide

3-propan-2-yloxy-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide (PubChem CID 118139421) has the molecular formula C25H30F3N7O2 and a molecular weight of 517.56 g/mol. Its IUPAC name is 3-propan-2-yloxy-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-propan-2-yloxy-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide
PubChem CID118139421
Molecular FormulaC25H30F3N7O2
Molecular Weight517.56 g/mol
Exact Mass517.24
IUPAC Name3-propan-2-yloxy-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide
SMILESCC(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(Nc4cnn(C(C)C)c4)n3)cc2C(F)(F)F)C1
InChIInChI=1S/C25H30F3N7O2/c1-15(2)35-12-19(11-31-35)32-23-29-8-7-22(33-23)17-5-6-18(21(9-17)25(26,27)28)10-30-24(36)34-13-20(14-34)37-16(3)4/h5-9,11-12,15-16,20H,10,13-14H2,1-4H3,(H,30,36)(H,29,32,33)
InChIKeyQFOMTJUAUCTPHV-UHFFFAOYSA-N
XLogP5.00
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-propan-2-yloxy-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxy-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide?
The IUPAC name of 3-propan-2-yloxy-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide (CID 118139421) is 3-propan-2-yloxy-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide.
What is the SMILES notation for 3-propan-2-yloxy-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide?
The canonical SMILES for 3-propan-2-yloxy-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide is CC(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(Nc4cnn(C(C)C)c4)n3)cc2C(F)(F)F)C1.
What is the InChIKey of 3-propan-2-yloxy-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide?
The InChIKey is QFOMTJUAUCTPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O2/c1-15(2)35-12-19(11-31-35)32-23-29-8-7-22(33-23)17-5-6-18(21(9-17)25(26,27)28)10-30-24(36)34-13-20(14-34)37-16(3)4/h5-9,11-12,15-16,20H,10,13-14H2,1-4H3,(H,30,36)(H,29,32,33).
What are the key properties of 3-propan-2-yloxy-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide?
3-propan-2-yloxy-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide has a molecular weight of 517.56 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxy-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide is sourced from PubChem (CID 118139421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).