(3,3-difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone

C16H17F5N6OS — CID 130419639

IUPAC(3,3-difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone
SMILESCCNc1nc(Nc2sc(C(=O)N3CCC(F)(F)C3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C16H17F5N6OS/c1-3-22-10-9(16(19,20)21)6-23-14(25-10)26-11-8(2)24-12(29-11)13(28)27-5-4-15(17,18)7-27/h6H,3-5,7H2,1-2H3,(H2,22,23,25,26)
InChIKeyASVXTWISHOSBOM-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.92
Rot. Bonds5

About (3,3-difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone (PubChem CID 130419639) has the molecular formula C16H17F5N6OS and a molecular weight of 436.41 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone
PubChem CID130419639
Molecular FormulaC16H17F5N6OS
Molecular Weight436.41 g/mol
Exact Mass436.11
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone
SMILESCCNc1nc(Nc2sc(C(=O)N3CCC(F)(F)C3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C16H17F5N6OS/c1-3-22-10-9(16(19,20)21)6-23-14(25-10)26-11-8(2)24-12(29-11)13(28)27-5-4-15(17,18)7-27/h6H,3-5,7H2,1-2H3,(H2,22,23,25,26)
InChIKeyASVXTWISHOSBOM-UHFFFAOYSA-N
XLogP3.92
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3,3-difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone (CID 130419639) is (3,3-difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone is CCNc1nc(Nc2sc(C(=O)N3CCC(F)(F)C3)nc2C)ncc1C(F)(F)F.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone?
The InChIKey is ASVXTWISHOSBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5N6OS/c1-3-22-10-9(16(19,20)21)6-23-14(25-10)26-11-8(2)24-12(29-11)13(28)27-5-4-15(17,18)7-27/h6H,3-5,7H2,1-2H3,(H2,22,23,25,26).
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone has a molecular weight of 436.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 130419639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).