N-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

C25H30F3N7O3 — CID 118139280

IUPACN-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCC(C)(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(Nc4cnn(CCO)c4)n3)cc2C(F)(F)F)C1
InChIInChI=1S/C25H30F3N7O3/c1-24(2,3)38-19-14-34(15-19)23(37)30-11-17-5-4-16(10-20(17)25(26,27)28)21-6-7-29-22(33-21)32-18-12-31-35(13-18)8-9-36/h4-7,10,12-13,19,36H,8-9,11,14-15H2,1-3H3,(H,30,37)(H,29,32,33)
InChIKeyUKUMSFRVLIOEAH-UHFFFAOYSA-N
MW533.56 g/mol
LogP3.80
Rot. Bonds8

About N-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

N-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (PubChem CID 118139280) has the molecular formula C25H30F3N7O3 and a molecular weight of 533.56 g/mol. Its IUPAC name is N-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
PubChem CID118139280
Molecular FormulaC25H30F3N7O3
Molecular Weight533.56 g/mol
Exact Mass533.24
IUPAC NameN-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCC(C)(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(Nc4cnn(CCO)c4)n3)cc2C(F)(F)F)C1
InChIInChI=1S/C25H30F3N7O3/c1-24(2,3)38-19-14-34(15-19)23(37)30-11-17-5-4-16(10-20(17)25(26,27)28)21-6-7-29-22(33-21)32-18-12-31-35(13-18)8-9-36/h4-7,10,12-13,19,36H,8-9,11,14-15H2,1-3H3,(H,30,37)(H,29,32,33)
InChIKeyUKUMSFRVLIOEAH-UHFFFAOYSA-N
XLogP3.80
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The IUPAC name of N-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (CID 118139280) is N-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.
What is the SMILES notation for N-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The canonical SMILES for N-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is CC(C)(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(Nc4cnn(CCO)c4)n3)cc2C(F)(F)F)C1.
What is the InChIKey of N-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The InChIKey is UKUMSFRVLIOEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O3/c1-24(2,3)38-19-14-34(15-19)23(37)30-11-17-5-4-16(10-20(17)25(26,27)28)21-6-7-29-22(33-21)32-18-12-31-35(13-18)8-9-36/h4-7,10,12-13,19,36H,8-9,11,14-15H2,1-3H3,(H,30,37)(H,29,32,33).
What are the key properties of N-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
N-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide has a molecular weight of 533.56 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is sourced from PubChem (CID 118139280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).