[2-[[8-(2,6-difluorophenyl)-4-[2-methyl-5-[[2-(3-methylphenyl)acetyl]amino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate

C34H28F5N5O5 — CID 67511610

IUPAC[2-[[8-(2,6-difluorophenyl)-4-[2-methyl-5-[[2-(3-methylphenyl)acetyl]amino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate
SMILESCc1cccc(CC(=O)Nc2ccc(C)c(-c3nc(NC(CO)COC(=O)C(F)(F)F)nc4c3ccc(=O)n4-c3c(F)cccc3F)c2)c1
InChIInChI=1S/C34H28F5N5O5/c1-18-5-3-6-20(13-18)14-27(46)40-21-10-9-19(2)24(15-21)29-23-11-12-28(47)44(30-25(35)7-4-8-26(30)36)31(23)43-33(42-29)41-22(16-45)17-49-32(48)34(37,38)39/h3-13,15,22,45H,14,16-17H2,1-2H3,(H,40,46)(H,41,42,43)
InChIKeyCKCUACCWIDOMMI-UHFFFAOYSA-N
MW681.62 g/mol
LogP5.40
Rot. Bonds10

About [2-[[8-(2,6-difluorophenyl)-4-[2-methyl-5-[[2-(3-methylphenyl)acetyl]amino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate

[2-[[8-(2,6-difluorophenyl)-4-[2-methyl-5-[[2-(3-methylphenyl)acetyl]amino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate (PubChem CID 67511610) has the molecular formula C34H28F5N5O5 and a molecular weight of 681.62 g/mol. Its IUPAC name is [2-[[8-(2,6-difluorophenyl)-4-[2-methyl-5-[[2-(3-methylphenyl)acetyl]amino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[[8-(2,6-difluorophenyl)-4-[2-methyl-5-[[2-(3-methylphenyl)acetyl]amino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate
PubChem CID67511610
Molecular FormulaC34H28F5N5O5
Molecular Weight681.62 g/mol
Exact Mass681.20
IUPAC Name[2-[[8-(2,6-difluorophenyl)-4-[2-methyl-5-[[2-(3-methylphenyl)acetyl]amino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate
SMILESCc1cccc(CC(=O)Nc2ccc(C)c(-c3nc(NC(CO)COC(=O)C(F)(F)F)nc4c3ccc(=O)n4-c3c(F)cccc3F)c2)c1
InChIInChI=1S/C34H28F5N5O5/c1-18-5-3-6-20(13-18)14-27(46)40-21-10-9-19(2)24(15-21)29-23-11-12-28(47)44(30-25(35)7-4-8-26(30)36)31(23)43-33(42-29)41-22(16-45)17-49-32(48)34(37,38)39/h3-13,15,22,45H,14,16-17H2,1-2H3,(H,40,46)(H,41,42,43)
InChIKeyCKCUACCWIDOMMI-UHFFFAOYSA-N
XLogP5.40
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.62
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [2-[[8-(2,6-difluorophenyl)-4-[2-methyl-5-[[2-(3-methylphenyl)acetyl]amino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[8-(2,6-difluorophenyl)-4-[2-methyl-5-[[2-(3-methylphenyl)acetyl]amino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[[8-(2,6-difluorophenyl)-4-[2-methyl-5-[[2-(3-methylphenyl)acetyl]amino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate (CID 67511610) is [2-[[8-(2,6-difluorophenyl)-4-[2-methyl-5-[[2-(3-methylphenyl)acetyl]amino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[[8-(2,6-difluorophenyl)-4-[2-methyl-5-[[2-(3-methylphenyl)acetyl]amino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[[8-(2,6-difluorophenyl)-4-[2-methyl-5-[[2-(3-methylphenyl)acetyl]amino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate is Cc1cccc(CC(=O)Nc2ccc(C)c(-c3nc(NC(CO)COC(=O)C(F)(F)F)nc4c3ccc(=O)n4-c3c(F)cccc3F)c2)c1.
What is the InChIKey of [2-[[8-(2,6-difluorophenyl)-4-[2-methyl-5-[[2-(3-methylphenyl)acetyl]amino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate?
The InChIKey is CKCUACCWIDOMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F5N5O5/c1-18-5-3-6-20(13-18)14-27(46)40-21-10-9-19(2)24(15-21)29-23-11-12-28(47)44(30-25(35)7-4-8-26(30)36)31(23)43-33(42-29)41-22(16-45)17-49-32(48)34(37,38)39/h3-13,15,22,45H,14,16-17H2,1-2H3,(H,40,46)(H,41,42,43).
What are the key properties of [2-[[8-(2,6-difluorophenyl)-4-[2-methyl-5-[[2-(3-methylphenyl)acetyl]amino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate?
[2-[[8-(2,6-difluorophenyl)-4-[2-methyl-5-[[2-(3-methylphenyl)acetyl]amino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate has a molecular weight of 681.62 g/mol, XLogP of 5.40, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[8-(2,6-difluorophenyl)-4-[2-methyl-5-[[2-(3-methylphenyl)acetyl]amino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67511610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).