N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

C23H26F3N7O2 — CID 122639041

IUPACN-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCC(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C(F)(F)F)C1
InChIInChI=1S/C23H26F3N7O2/c1-14(2)35-18-12-33(13-18)22(34)28-9-16-5-4-15(8-19(16)23(24,25)26)20-6-7-27-21(31-20)30-17-10-29-32(3)11-17/h4-8,10-11,14,18H,9,12-13H2,1-3H3,(H,28,34)(H,27,30,31)
InChIKeyWUQSPJXUDQIVLK-UHFFFAOYSA-N
MW489.50 g/mol
LogP3.96
Rot. Bonds7

About N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 122639041) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
PubChem CID122639041
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC NameN-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCC(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C(F)(F)F)C1
InChIInChI=1S/C23H26F3N7O2/c1-14(2)35-18-12-33(13-18)22(34)28-9-16-5-4-15(8-19(16)23(24,25)26)20-6-7-27-21(31-20)30-17-10-29-32(3)11-17/h4-8,10-11,14,18H,9,12-13H2,1-3H3,(H,28,34)(H,27,30,31)
InChIKeyWUQSPJXUDQIVLK-UHFFFAOYSA-N
XLogP3.96
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
The IUPAC name of N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 122639041) is N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.
What is the SMILES notation for N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
The canonical SMILES for N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is CC(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C(F)(F)F)C1.
What is the InChIKey of N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
The InChIKey is WUQSPJXUDQIVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c1-14(2)35-18-12-33(13-18)22(34)28-9-16-5-4-15(8-19(16)23(24,25)26)20-6-7-27-21(31-20)30-17-10-29-32(3)11-17/h4-8,10-11,14,18H,9,12-13H2,1-3H3,(H,28,34)(H,27,30,31).
What are the key properties of N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 122639041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).