1-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide

C24H25F3N8O — CID 118139453

IUPAC1-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc(CNC(=O)c4cnn(C(C)(C)C)c4)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C24H25F3N8O/c1-23(2,3)35-13-17(11-31-35)21(36)29-10-16-6-5-15(9-19(16)24(25,26)27)20-7-8-28-22(33-20)32-18-12-30-34(4)14-18/h5-9,11-14H,10H2,1-4H3,(H,29,36)(H,28,32,33)
InChIKeyPAFASJBYWMQDEK-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.52
Rot. Bonds6

About 1-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide

1-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 118139453) has the molecular formula C24H25F3N8O and a molecular weight of 498.51 g/mol. Its IUPAC name is 1-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID118139453
Molecular FormulaC24H25F3N8O
Molecular Weight498.51 g/mol
Exact Mass498.21
IUPAC Name1-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc(CNC(=O)c4cnn(C(C)(C)C)c4)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C24H25F3N8O/c1-23(2,3)35-13-17(11-31-35)21(36)29-10-16-6-5-15(9-19(16)24(25,26)27)20-7-8-28-22(33-20)32-18-12-30-34(4)14-18/h5-9,11-14H,10H2,1-4H3,(H,29,36)(H,28,32,33)
InChIKeyPAFASJBYWMQDEK-UHFFFAOYSA-N
XLogP4.52
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 118139453) is 1-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is Cn1cc(Nc2nccc(-c3ccc(CNC(=O)c4cnn(C(C)(C)C)c4)c(C(F)(F)F)c3)n2)cn1.
What is the InChIKey of 1-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is PAFASJBYWMQDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8O/c1-23(2,3)35-13-17(11-31-35)21(36)29-10-16-6-5-15(9-19(16)24(25,26)27)20-7-8-28-22(33-20)32-18-12-30-34(4)14-18/h5-9,11-14H,10H2,1-4H3,(H,29,36)(H,28,32,33).
What are the key properties of 1-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
1-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 118139453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).