[5-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]-3-hydroxy-2-methylphenyl] 2,2,2-trifluoroacetate

C33H26F5N5O7 — CID 67511300

IUPAC[5-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]-3-hydroxy-2-methylphenyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(NC(=O)c2cc(O)c(C)c(OC(=O)C(F)(F)F)c2)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C33H26F5N5O7/c1-15-6-7-18(39-30(48)17-10-24(46)16(2)25(11-17)50-31(49)33(36,37)38)12-21(15)27-20-8-9-26(47)43(28-22(34)4-3-5-23(28)35)29(20)42-32(41-27)40-19(13-44)14-45/h3-12,19,44-46H,13-14H2,1-2H3,(H,39,48)(H,40,41,42)
InChIKeyRRVLMRQWQQPFOL-UHFFFAOYSA-N
MW699.59 g/mol
LogP4.53
Rot. Bonds9

About [5-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]-3-hydroxy-2-methylphenyl] 2,2,2-trifluoroacetate

[5-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]-3-hydroxy-2-methylphenyl] 2,2,2-trifluoroacetate (PubChem CID 67511300) has the molecular formula C33H26F5N5O7 and a molecular weight of 699.59 g/mol. Its IUPAC name is [5-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]-3-hydroxy-2-methylphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]-3-hydroxy-2-methylphenyl] 2,2,2-trifluoroacetate
PubChem CID67511300
Molecular FormulaC33H26F5N5O7
Molecular Weight699.59 g/mol
Exact Mass699.18
IUPAC Name[5-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]-3-hydroxy-2-methylphenyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(NC(=O)c2cc(O)c(C)c(OC(=O)C(F)(F)F)c2)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C33H26F5N5O7/c1-15-6-7-18(39-30(48)17-10-24(46)16(2)25(11-17)50-31(49)33(36,37)38)12-21(15)27-20-8-9-26(47)43(28-22(34)4-3-5-23(28)35)29(20)42-32(41-27)40-19(13-44)14-45/h3-12,19,44-46H,13-14H2,1-2H3,(H,39,48)(H,40,41,42)
InChIKeyRRVLMRQWQQPFOL-UHFFFAOYSA-N
XLogP4.53
TPSA175.90 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.59
LogP ≤ 54.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [5-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]-3-hydroxy-2-methylphenyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]-3-hydroxy-2-methylphenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]-3-hydroxy-2-methylphenyl] 2,2,2-trifluoroacetate (CID 67511300) is [5-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]-3-hydroxy-2-methylphenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]-3-hydroxy-2-methylphenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]-3-hydroxy-2-methylphenyl] 2,2,2-trifluoroacetate is Cc1ccc(NC(=O)c2cc(O)c(C)c(OC(=O)C(F)(F)F)c2)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F.
What is the InChIKey of [5-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]-3-hydroxy-2-methylphenyl] 2,2,2-trifluoroacetate?
The InChIKey is RRVLMRQWQQPFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F5N5O7/c1-15-6-7-18(39-30(48)17-10-24(46)16(2)25(11-17)50-31(49)33(36,37)38)12-21(15)27-20-8-9-26(47)43(28-22(34)4-3-5-23(28)35)29(20)42-32(41-27)40-19(13-44)14-45/h3-12,19,44-46H,13-14H2,1-2H3,(H,39,48)(H,40,41,42).
What are the key properties of [5-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]-3-hydroxy-2-methylphenyl] 2,2,2-trifluoroacetate?
[5-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]-3-hydroxy-2-methylphenyl] 2,2,2-trifluoroacetate has a molecular weight of 699.59 g/mol, XLogP of 4.53, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]carbamoyl]-3-hydroxy-2-methylphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67511300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).