2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoro-N-methylacetamide

C14H16F5N7O — CID 140943459

IUPAC2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoro-N-methylacetamide
SMILESCCNc1nc(Nc2cn(C(F)(F)C(=O)NC)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C14H16F5N7O/c1-4-21-10-8(13(15,16)17)5-22-12(24-10)23-9-6-26(25-7(9)2)14(18,19)11(27)20-3/h5-6H,4H2,1-3H3,(H,20,27)(H2,21,22,23,24)
InChIKeyRWKFCLRWGROQIM-UHFFFAOYSA-N
MW393.32 g/mol
LogP2.47
Rot. Bonds6

About 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoro-N-methylacetamide

2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoro-N-methylacetamide (PubChem CID 140943459) has the molecular formula C14H16F5N7O and a molecular weight of 393.32 g/mol. Its IUPAC name is 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoro-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoro-N-methylacetamide
PubChem CID140943459
Molecular FormulaC14H16F5N7O
Molecular Weight393.32 g/mol
Exact Mass393.13
IUPAC Name2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoro-N-methylacetamide
SMILESCCNc1nc(Nc2cn(C(F)(F)C(=O)NC)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C14H16F5N7O/c1-4-21-10-8(13(15,16)17)5-22-12(24-10)23-9-6-26(25-7(9)2)14(18,19)11(27)20-3/h5-6H,4H2,1-3H3,(H,20,27)(H2,21,22,23,24)
InChIKeyRWKFCLRWGROQIM-UHFFFAOYSA-N
XLogP2.47
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoro-N-methylacetamide?
The IUPAC name of 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoro-N-methylacetamide (CID 140943459) is 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoro-N-methylacetamide.
What is the SMILES notation for 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoro-N-methylacetamide?
The canonical SMILES for 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoro-N-methylacetamide is CCNc1nc(Nc2cn(C(F)(F)C(=O)NC)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoro-N-methylacetamide?
The InChIKey is RWKFCLRWGROQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F5N7O/c1-4-21-10-8(13(15,16)17)5-22-12(24-10)23-9-6-26(25-7(9)2)14(18,19)11(27)20-3/h5-6H,4H2,1-3H3,(H,20,27)(H2,21,22,23,24).
What are the key properties of 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoro-N-methylacetamide?
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoro-N-methylacetamide has a molecular weight of 393.32 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoro-N-methylacetamide is sourced from PubChem (CID 140943459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).