4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide

C24H19F3N8O3 — CID 171818447

IUPAC4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESCOc1c(Nc2nc(Nc3cnn(CC(F)(F)F)c3)ncc2C(N)=O)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C24H19F3N8O3/c1-37-19-14(22-33-16-6-2-3-8-18(16)38-22)5-4-7-17(19)32-21-15(20(28)36)10-29-23(34-21)31-13-9-30-35(11-13)12-24(25,26)27/h2-11H,12H2,1H3,(H2,28,36)(H2,29,31,32,34)
InChIKeyOAYDKTRCCRASOQ-UHFFFAOYSA-N
MW524.46 g/mol
LogP4.64
Rot. Bonds8

About 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide

4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 171818447) has the molecular formula C24H19F3N8O3 and a molecular weight of 524.46 g/mol. Its IUPAC name is 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID171818447
Molecular FormulaC24H19F3N8O3
Molecular Weight524.46 g/mol
Exact Mass524.15
IUPAC Name4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESCOc1c(Nc2nc(Nc3cnn(CC(F)(F)F)c3)ncc2C(N)=O)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C24H19F3N8O3/c1-37-19-14(22-33-16-6-2-3-8-18(16)38-22)5-4-7-17(19)32-21-15(20(28)36)10-29-23(34-21)31-13-9-30-35(11-13)12-24(25,26)27/h2-11H,12H2,1H3,(H2,28,36)(H2,29,31,32,34)
InChIKeyOAYDKTRCCRASOQ-UHFFFAOYSA-N
XLogP4.64
TPSA146.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.46
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 171818447) is 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is COc1c(Nc2nc(Nc3cnn(CC(F)(F)F)c3)ncc2C(N)=O)cccc1-c1nc2ccccc2o1.
What is the InChIKey of 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is OAYDKTRCCRASOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N8O3/c1-37-19-14(22-33-16-6-2-3-8-18(16)38-22)5-4-7-17(19)32-21-15(20(28)36)10-29-23(34-21)31-13-9-30-35(11-13)12-24(25,26)27/h2-11H,12H2,1H3,(H2,28,36)(H2,29,31,32,34).
What are the key properties of 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 524.46 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 171818447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).