3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid

C29H24F4N6O4S — CID 117075975

IUPAC3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESNc1nccc(-c2cc(F)c3nc(C4COc5ccc(C(=O)NCCc6cccs6)cc5C4)[nH]c3c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H23FN6O2S.C2HF3O2/c28-20-12-16(21-6-8-31-27(29)33-21)13-22-24(20)34-25(32-22)18-11-17-10-15(3-4-23(17)36-14-18)26(35)30-7-5-19-2-1-9-37-19;3-2(4,5)1(6)7/h1-4,6,8-10,12-13,18H,5,7,11,14H2,(H,30,35)(H,32,34)(H2,29,31,33);(H,6,7)
InChIKeyMYZSQFJNGWWCJX-UHFFFAOYSA-N
MW628.61 g/mol
LogP5.13
Rot. Bonds6

About 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid

3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117075975) has the molecular formula C29H24F4N6O4S and a molecular weight of 628.61 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117075975
Molecular FormulaC29H24F4N6O4S
Molecular Weight628.61 g/mol
Exact Mass628.15
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESNc1nccc(-c2cc(F)c3nc(C4COc5ccc(C(=O)NCCc6cccs6)cc5C4)[nH]c3c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H23FN6O2S.C2HF3O2/c28-20-12-16(21-6-8-31-27(29)33-21)13-22-24(20)34-25(32-22)18-11-17-10-15(3-4-23(17)36-14-18)26(35)30-7-5-19-2-1-9-37-19;3-2(4,5)1(6)7/h1-4,6,8-10,12-13,18H,5,7,11,14H2,(H,30,35)(H,32,34)(H2,29,31,33);(H,6,7)
InChIKeyMYZSQFJNGWWCJX-UHFFFAOYSA-N
XLogP5.13
TPSA156.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.61
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid (CID 117075975) is 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid is Nc1nccc(-c2cc(F)c3nc(C4COc5ccc(C(=O)NCCc6cccs6)cc5C4)[nH]c3c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MYZSQFJNGWWCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O2S.C2HF3O2/c28-20-12-16(21-6-8-31-27(29)33-21)13-22-24(20)34-25(32-22)18-11-17-10-15(3-4-23(17)36-14-18)26(35)30-7-5-19-2-1-9-37-19;3-2(4,5)1(6)7/h1-4,6,8-10,12-13,18H,5,7,11,14H2,(H,30,35)(H,32,34)(H2,29,31,33);(H,6,7).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid?
3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 628.61 g/mol, XLogP of 5.13, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).