7-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

C20H19F4N5 — CID 134587740

IUPAC7-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1cc(NC(c2ccc(C(F)(F)F)c(F)c2)C(C)(C)C)n2ncc(C#N)c2n1
InChIInChI=1S/C20H19F4N5/c1-11-7-16(29-18(27-11)13(9-25)10-26-29)28-17(19(2,3)4)12-5-6-14(15(21)8-12)20(22,23)24/h5-8,10,17,28H,1-4H3
InChIKeySLTDLLLOGAFJNA-UHFFFAOYSA-N
MW405.40 g/mol
LogP5.27
Rot. Bonds3

About 7-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

7-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 134587740) has the molecular formula C20H19F4N5 and a molecular weight of 405.40 g/mol. Its IUPAC name is 7-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID134587740
Molecular FormulaC20H19F4N5
Molecular Weight405.40 g/mol
Exact Mass405.16
IUPAC Name7-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1cc(NC(c2ccc(C(F)(F)F)c(F)c2)C(C)(C)C)n2ncc(C#N)c2n1
InChIInChI=1S/C20H19F4N5/c1-11-7-16(29-18(27-11)13(9-25)10-26-29)28-17(19(2,3)4)12-5-6-14(15(21)8-12)20(22,23)24/h5-8,10,17,28H,1-4H3
InChIKeySLTDLLLOGAFJNA-UHFFFAOYSA-N
XLogP5.27
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.40
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 134587740) is 7-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1cc(NC(c2ccc(C(F)(F)F)c(F)c2)C(C)(C)C)n2ncc(C#N)c2n1.
What is the InChIKey of 7-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is SLTDLLLOGAFJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5/c1-11-7-16(29-18(27-11)13(9-25)10-26-29)28-17(19(2,3)4)12-5-6-14(15(21)8-12)20(22,23)24/h5-8,10,17,28H,1-4H3.
What are the key properties of 7-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 405.40 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 134587740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).