4-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N,1-trimethylpyrazole-5-carboxamide

C20H21F4N7O2 — CID 71577397

IUPAC4-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N,1-trimethylpyrazole-5-carboxamide
SMILESCNc1nc(Nc2cc(F)c(-c3cnn(C)c3C(=O)N(C)C)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C20H21F4N7O2/c1-25-17-12(20(22,23)24)9-26-19(29-17)28-14-7-13(21)10(6-15(14)33-5)11-8-27-31(4)16(11)18(32)30(2)3/h6-9H,1-5H3,(H2,25,26,28,29)
InChIKeyBAHQXHISOYROOR-UHFFFAOYSA-N
MW467.43 g/mol
LogP3.53
Rot. Bonds6

About 4-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N,1-trimethylpyrazole-5-carboxamide

4-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N,1-trimethylpyrazole-5-carboxamide (PubChem CID 71577397) has the molecular formula C20H21F4N7O2 and a molecular weight of 467.43 g/mol. Its IUPAC name is 4-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N,1-trimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N,1-trimethylpyrazole-5-carboxamide
PubChem CID71577397
Molecular FormulaC20H21F4N7O2
Molecular Weight467.43 g/mol
Exact Mass467.17
IUPAC Name4-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N,1-trimethylpyrazole-5-carboxamide
SMILESCNc1nc(Nc2cc(F)c(-c3cnn(C)c3C(=O)N(C)C)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C20H21F4N7O2/c1-25-17-12(20(22,23)24)9-26-19(29-17)28-14-7-13(21)10(6-15(14)33-5)11-8-27-31(4)16(11)18(32)30(2)3/h6-9H,1-5H3,(H2,25,26,28,29)
InChIKeyBAHQXHISOYROOR-UHFFFAOYSA-N
XLogP3.53
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N,1-trimethylpyrazole-5-carboxamide?
The IUPAC name of 4-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N,1-trimethylpyrazole-5-carboxamide (CID 71577397) is 4-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N,1-trimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N,1-trimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N,1-trimethylpyrazole-5-carboxamide is CNc1nc(Nc2cc(F)c(-c3cnn(C)c3C(=O)N(C)C)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of 4-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N,1-trimethylpyrazole-5-carboxamide?
The InChIKey is BAHQXHISOYROOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N7O2/c1-25-17-12(20(22,23)24)9-26-19(29-17)28-14-7-13(21)10(6-15(14)33-5)11-8-27-31(4)16(11)18(32)30(2)3/h6-9H,1-5H3,(H2,25,26,28,29).
What are the key properties of 4-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N,1-trimethylpyrazole-5-carboxamide?
4-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N,1-trimethylpyrazole-5-carboxamide has a molecular weight of 467.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N,1-trimethylpyrazole-5-carboxamide is sourced from PubChem (CID 71577397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).