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

C27H24F5N5O5 — CID 11949414

IUPACN-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCc1ccc(NC(=O)COCC(F)(F)F)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C27H24F5N5O5/c1-14-5-6-15(33-21(40)12-42-13-27(30,31)32)9-18(14)23-17-7-8-22(41)37(24-19(28)3-2-4-20(24)29)25(17)36-26(35-23)34-16(10-38)11-39/h2-9,16,38-39H,10-13H2,1H3,(H,33,40)(H,34,35,36)
InChIKeyAZVIFIPEKPTCEK-UHFFFAOYSA-N
MW593.51 g/mol
LogP3.32
Rot. Bonds10

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

N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 11949414) has the molecular formula C27H24F5N5O5 and a molecular weight of 593.51 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-(2,2,2-trifluoroethoxy)acetamide.

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-(2,2,2-trifluoroethoxy)acetamide
PubChem CID11949414
Molecular FormulaC27H24F5N5O5
Molecular Weight593.51 g/mol
Exact Mass593.17
IUPAC NameN-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCc1ccc(NC(=O)COCC(F)(F)F)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C27H24F5N5O5/c1-14-5-6-15(33-21(40)12-42-13-27(30,31)32)9-18(14)23-17-7-8-22(41)37(24-19(28)3-2-4-20(24)29)25(17)36-26(35-23)34-16(10-38)11-39/h2-9,16,38-39H,10-13H2,1H3,(H,33,40)(H,34,35,36)
InChIKeyAZVIFIPEKPTCEK-UHFFFAOYSA-N
XLogP3.32
TPSA138.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.51
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(2,2,2-trifluoroethoxy)acetamide with MolForge

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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-(2,2,2-trifluoroethoxy)acetamide?
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-(2,2,2-trifluoroethoxy)acetamide (CID 11949414) is N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(2,2,2-trifluoroethoxy)acetamide.
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-(2,2,2-trifluoroethoxy)acetamide?
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-(2,2,2-trifluoroethoxy)acetamide is Cc1ccc(NC(=O)COCC(F)(F)F)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F.
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-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is AZVIFIPEKPTCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N5O5/c1-14-5-6-15(33-21(40)12-42-13-27(30,31)32)9-18(14)23-17-7-8-22(41)37(24-19(28)3-2-4-20(24)29)25(17)36-26(35-23)34-16(10-38)11-39/h2-9,16,38-39H,10-13H2,1H3,(H,33,40)(H,34,35,36).
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-(2,2,2-trifluoroethoxy)acetamide?
N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 593.51 g/mol, XLogP of 3.32, 10 rotatable bonds, 4 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-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 11949414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).