2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

C24H28F3N7O — CID 73056044

IUPAC2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)CC1
InChIInChI=1S/C24H28F3N7O/c1-33-10-8-19(9-11-33)34-15-18(13-30-34)31-23-29-14-20(24(25,26)27)21(32-23)7-6-16-4-2-3-5-17(16)12-22(28)35/h2-5,13-15,19H,6-12H2,1H3,(H2,28,35)(H,29,31,32)
InChIKeyNLSFWYVKGBOHMI-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.52
Rot. Bonds8

About 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 73056044) has the molecular formula C24H28F3N7O and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
PubChem CID73056044
Molecular FormulaC24H28F3N7O
Molecular Weight487.53 g/mol
Exact Mass487.23
IUPAC Name2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)CC1
InChIInChI=1S/C24H28F3N7O/c1-33-10-8-19(9-11-33)34-15-18(13-30-34)31-23-29-14-20(24(25,26)27)21(32-23)7-6-16-4-2-3-5-17(16)12-22(28)35/h2-5,13-15,19H,6-12H2,1H3,(H2,28,35)(H,29,31,32)
InChIKeyNLSFWYVKGBOHMI-UHFFFAOYSA-N
XLogP3.52
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (CID 73056044) is 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is CN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)CC1.
What is the InChIKey of 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The InChIKey is NLSFWYVKGBOHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O/c1-33-10-8-19(9-11-33)34-15-18(13-30-34)31-23-29-14-20(24(25,26)27)21(32-23)7-6-16-4-2-3-5-17(16)12-22(28)35/h2-5,13-15,19H,6-12H2,1H3,(H2,28,35)(H,29,31,32).
What are the key properties of 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 487.53 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 73056044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).