N-[4-(2-aminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)oxyphenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C29H28F7N5O7 — CID 117077510

About N-[4-(2-aminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)oxyphenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[4-(2-aminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)oxyphenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077510) has the molecular formula C29H28F7N5O7 and a molecular weight of 691.56 g/mol. Its IUPAC name is N-[4-(2-aminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)oxyphenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[4-(2-aminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)oxyphenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077510
• Molecular Formula: C29H28F7N5O7
• Molecular Weight: 691.56 g/mol
• Exact Mass: 691.19
• IUPAC Name: N-[4-(2-aminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)oxyphenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCC(Oc2cc(-c3ccnc(N)n3)ccc2NC(=O)C2COc3ccc(F)cc3C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26FN5O3.2C2HF3O2/c1-31-9-7-19(13-31)34-23-12-15(20-6-8-28-25(27)30-20)2-4-21(23)29-24(32)17-10-16-11-18(26)3-5-22(16)33-14-17;2*3-2(4,5)1(6)7/h2-6,8,11-12,17,19H,7,9-10,13-14H2,1H3,(H,29,32)(H2,27,28,30);2*(H,6,7)
• InChIKey: PIMGMJHDUBDPLX-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 177.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.56
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)oxyphenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[4-(2-aminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)oxyphenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117077510) is N-[4-(2-aminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)oxyphenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[4-(2-aminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)oxyphenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[4-(2-aminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)oxyphenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN1CCC(Oc2cc(-c3ccnc(N)n3)ccc2NC(=O)C2COc3ccc(F)cc3C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-(2-aminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)oxyphenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PIMGMJHDUBDPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3.2C2HF3O2/c1-31-9-7-19(13-31)34-23-12-15(20-6-8-28-25(27)30-20)2-4-21(23)29-24(32)17-10-16-11-18(26)3-5-22(16)33-14-17;2*3-2(4,5)1(6)7/h2-6,8,11-12,17,19H,7,9-10,13-14H2,1H3,(H,29,32)(H2,27,28,30);2*(H,6,7).

What are the key properties of N-[4-(2-aminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)oxyphenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[4-(2-aminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)oxyphenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 691.56 g/mol, XLogP of 4.40, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-aminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)oxyphenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).