butane;ethane;N-ethyl-6-[[4-[2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-N-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide

C31H43F3N8O3S2 — CID 144984142

IUPACbutane;ethane;N-ethyl-6-[[4-[2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-N-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide
SMILESCC.CCCC.CCN(CCN(C)c1ncc(C(F)(F)F)cn1)C(=O)c1ccc(Nc2nc(-c3sc(C(C)O)nc3CO)cs2)nc1
InChIInChI=1S/C25H27F3N8O3S2.C4H10.C2H6/c1-4-36(8-7-35(3)23-30-10-16(11-31-23)25(26,27)28)22(39)15-5-6-19(29-9-15)34-24-33-18(13-40-24)20-17(12-37)32-21(41-20)14(2)38;1-3-4-2;1-2/h5-6,9-11,13-14,37-38H,4,7-8,12H2,1-3H3,(H,29,33,34);3-4H2,1-2H3;1-2H3
InChIKeyDGMYLIBPCOKSJQ-UHFFFAOYSA-N
MW696.87 g/mol
LogP7.19
Rot. Bonds12

About butane;ethane;N-ethyl-6-[[4-[2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-N-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide

butane;ethane;N-ethyl-6-[[4-[2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-N-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 144984142) has the molecular formula C31H43F3N8O3S2 and a molecular weight of 696.87 g/mol. Its IUPAC name is butane;ethane;N-ethyl-6-[[4-[2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-N-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Namebutane;ethane;N-ethyl-6-[[4-[2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-N-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide
PubChem CID144984142
Molecular FormulaC31H43F3N8O3S2
Molecular Weight696.87 g/mol
Exact Mass696.29
IUPAC Namebutane;ethane;N-ethyl-6-[[4-[2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-N-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide
SMILESCC.CCCC.CCN(CCN(C)c1ncc(C(F)(F)F)cn1)C(=O)c1ccc(Nc2nc(-c3sc(C(C)O)nc3CO)cs2)nc1
InChIInChI=1S/C25H27F3N8O3S2.C4H10.C2H6/c1-4-36(8-7-35(3)23-30-10-16(11-31-23)25(26,27)28)22(39)15-5-6-19(29-9-15)34-24-33-18(13-40-24)20-17(12-37)32-21(41-20)14(2)38;1-3-4-2;1-2/h5-6,9-11,13-14,37-38H,4,7-8,12H2,1-3H3,(H,29,33,34);3-4H2,1-2H3;1-2H3
InChIKeyDGMYLIBPCOKSJQ-UHFFFAOYSA-N
XLogP7.19
TPSA140.49 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.87
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze butane;ethane;N-ethyl-6-[[4-[2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-N-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;N-ethyl-6-[[4-[2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-N-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of butane;ethane;N-ethyl-6-[[4-[2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-N-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide (CID 144984142) is butane;ethane;N-ethyl-6-[[4-[2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-N-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for butane;ethane;N-ethyl-6-[[4-[2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-N-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for butane;ethane;N-ethyl-6-[[4-[2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-N-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide is CC.CCCC.CCN(CCN(C)c1ncc(C(F)(F)F)cn1)C(=O)c1ccc(Nc2nc(-c3sc(C(C)O)nc3CO)cs2)nc1.
What is the InChIKey of butane;ethane;N-ethyl-6-[[4-[2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-N-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is DGMYLIBPCOKSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O3S2.C4H10.C2H6/c1-4-36(8-7-35(3)23-30-10-16(11-31-23)25(26,27)28)22(39)15-5-6-19(29-9-15)34-24-33-18(13-40-24)20-17(12-37)32-21(41-20)14(2)38;1-3-4-2;1-2/h5-6,9-11,13-14,37-38H,4,7-8,12H2,1-3H3,(H,29,33,34);3-4H2,1-2H3;1-2H3.
What are the key properties of butane;ethane;N-ethyl-6-[[4-[2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-N-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide?
butane;ethane;N-ethyl-6-[[4-[2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-N-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 696.87 g/mol, XLogP of 7.19, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;N-ethyl-6-[[4-[2-(1-hydroxyethyl)-4-(hydroxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-N-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 144984142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).