N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(3-methylphenyl)acetamide;2,2,2-trifluoroacetic acid

C34H30F5N5O6 — CID 67511609

IUPACN-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(3-methylphenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CC(=O)Nc2ccc(C)c(-c3nc(NC(CO)CO)nc4c3ccc(=O)n4-c3c(F)cccc3F)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H29F2N5O4.C2HF3O2/c1-18-5-3-6-20(13-18)14-27(42)35-21-10-9-19(2)24(15-21)29-23-11-12-28(43)39(30-25(33)7-4-8-26(30)34)31(23)38-32(37-29)36-22(16-40)17-41;3-2(4,5)1(6)7/h3-13,15,22,40-41H,14,16-17H2,1-2H3,(H,35,42)(H,36,37,38);(H,6,7)
InChIKeyIXTYKBZDOPJYQB-UHFFFAOYSA-N
MW699.63 g/mol
LogP4.92
Rot. Bonds9

About N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(3-methylphenyl)acetamide;2,2,2-trifluoroacetic acid

N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(3-methylphenyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 67511609) has the molecular formula C34H30F5N5O6 and a molecular weight of 699.63 g/mol. Its IUPAC name is N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(3-methylphenyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(3-methylphenyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID67511609
Molecular FormulaC34H30F5N5O6
Molecular Weight699.63 g/mol
Exact Mass699.21
IUPAC NameN-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(3-methylphenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CC(=O)Nc2ccc(C)c(-c3nc(NC(CO)CO)nc4c3ccc(=O)n4-c3c(F)cccc3F)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H29F2N5O4.C2HF3O2/c1-18-5-3-6-20(13-18)14-27(42)35-21-10-9-19(2)24(15-21)29-23-11-12-28(43)39(30-25(33)7-4-8-26(30)34)31(23)38-32(37-29)36-22(16-40)17-41;3-2(4,5)1(6)7/h3-13,15,22,40-41H,14,16-17H2,1-2H3,(H,35,42)(H,36,37,38);(H,6,7)
InChIKeyIXTYKBZDOPJYQB-UHFFFAOYSA-N
XLogP4.92
TPSA166.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.63
LogP ≤ 54.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(3-methylphenyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(3-methylphenyl)acetamide;2,2,2-trifluoroacetic acid (CID 67511609) is N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(3-methylphenyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(3-methylphenyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(3-methylphenyl)acetamide;2,2,2-trifluoroacetic acid is Cc1cccc(CC(=O)Nc2ccc(C)c(-c3nc(NC(CO)CO)nc4c3ccc(=O)n4-c3c(F)cccc3F)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(3-methylphenyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is IXTYKBZDOPJYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O4.C2HF3O2/c1-18-5-3-6-20(13-18)14-27(42)35-21-10-9-19(2)24(15-21)29-23-11-12-28(43)39(30-25(33)7-4-8-26(30)34)31(23)38-32(37-29)36-22(16-40)17-41;3-2(4,5)1(6)7/h3-13,15,22,40-41H,14,16-17H2,1-2H3,(H,35,42)(H,36,37,38);(H,6,7).
What are the key properties of N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(3-methylphenyl)acetamide;2,2,2-trifluoroacetic acid?
N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(3-methylphenyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 699.63 g/mol, XLogP of 4.92, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(3-methylphenyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67511609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).