1-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]pyrazole-3-carboxamide

C23H26FN9O — CID 150080442

IUPAC1-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]pyrazole-3-carboxamide
SMILESCc1c(CNC(=O)c2ccn(C(C)(C)C)n2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F
InChIInChI=1S/C23H26FN9O/c1-14-15(10-25-21(34)18-8-9-33(31-18)23(2,3)4)6-7-17(19(14)24)20-26-13-27-22(30-20)29-16-11-28-32(5)12-16/h6-9,11-13H,10H2,1-5H3,(H,25,34)(H,26,27,29,30)
InChIKeyDRDPRSXPFKICEN-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.34
Rot. Bonds6

About 1-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]pyrazole-3-carboxamide

1-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]pyrazole-3-carboxamide (PubChem CID 150080442) has the molecular formula C23H26FN9O and a molecular weight of 463.52 g/mol. Its IUPAC name is 1-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]pyrazole-3-carboxamide
PubChem CID150080442
Molecular FormulaC23H26FN9O
Molecular Weight463.52 g/mol
Exact Mass463.22
IUPAC Name1-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]pyrazole-3-carboxamide
SMILESCc1c(CNC(=O)c2ccn(C(C)(C)C)n2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F
InChIInChI=1S/C23H26FN9O/c1-14-15(10-25-21(34)18-8-9-33(31-18)23(2,3)4)6-7-17(19(14)24)20-26-13-27-22(30-20)29-16-11-28-32(5)12-16/h6-9,11-13H,10H2,1-5H3,(H,25,34)(H,26,27,29,30)
InChIKeyDRDPRSXPFKICEN-UHFFFAOYSA-N
XLogP3.34
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]pyrazole-3-carboxamide (CID 150080442) is 1-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]pyrazole-3-carboxamide is Cc1c(CNC(=O)c2ccn(C(C)(C)C)n2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F.
What is the InChIKey of 1-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]pyrazole-3-carboxamide?
The InChIKey is DRDPRSXPFKICEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN9O/c1-14-15(10-25-21(34)18-8-9-33(31-18)23(2,3)4)6-7-17(19(14)24)20-26-13-27-22(30-20)29-16-11-28-32(5)12-16/h6-9,11-13H,10H2,1-5H3,(H,25,34)(H,26,27,29,30).
What are the key properties of 1-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]pyrazole-3-carboxamide?
1-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]pyrazole-3-carboxamide has a molecular weight of 463.52 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 150080442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).