[2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate

C32H25F5N6O6 — CID 140509205

IUPAC[2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(C(=O)NCc2cccnc2)c(OC(=O)C(F)(F)F)c1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C32H25F5N6O6/c1-16-7-8-20(29(47)39-13-17-4-3-11-38-12-17)27(49-30(48)32(35,36)37)24(16)25-19-9-10-23(46)43(26-21(33)5-2-6-22(26)34)28(19)42-31(41-25)40-18(14-44)15-45/h2-12,18,44-45H,13-15H2,1H3,(H,39,47)(H,40,41,42)
InChIKeyHHUIGIROBAVRGW-UHFFFAOYSA-N
MW684.58 g/mol
LogP3.59
Rot. Bonds10

About [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate

[2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 140509205) has the molecular formula C32H25F5N6O6 and a molecular weight of 684.58 g/mol. Its IUPAC name is [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
PubChem CID140509205
Molecular FormulaC32H25F5N6O6
Molecular Weight684.58 g/mol
Exact Mass684.18
IUPAC Name[2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(C(=O)NCc2cccnc2)c(OC(=O)C(F)(F)F)c1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C32H25F5N6O6/c1-16-7-8-20(29(47)39-13-17-4-3-11-38-12-17)27(49-30(48)32(35,36)37)24(16)25-19-9-10-23(46)43(26-21(33)5-2-6-22(26)34)28(19)42-31(41-25)40-18(14-44)15-45/h2-12,18,44-45H,13-15H2,1H3,(H,39,47)(H,40,41,42)
InChIKeyHHUIGIROBAVRGW-UHFFFAOYSA-N
XLogP3.59
TPSA168.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.58
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

N-[(3S)-5-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
CID 66814110
N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522514
5-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-3-ylmethoxy)benzoic acid
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5-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-morpholin-4-ylethoxy)benzoic acid
CID 118307526
2-(2-Acetamidoethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307543
5-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-2-ylmethoxy)benzoic acid
CID 118307572
2-(3-Acetamidopropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307639
(1-Methoxynaphthalen-2-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098989
US10087188, Example 98
CID 121455835
US10087188, Example 101
CID 121455886
US11839613, Example 304
CID 135380957
US11345699, Example 152
CID 146564790

Frequently Asked Questions

What is the IUPAC name of [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate (CID 140509205) is [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate is Cc1ccc(C(=O)NCc2cccnc2)c(OC(=O)C(F)(F)F)c1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F.
What is the InChIKey of [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is HHUIGIROBAVRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F5N6O6/c1-16-7-8-20(29(47)39-13-17-4-3-11-38-12-17)27(49-30(48)32(35,36)37)24(16)25-19-9-10-23(46)43(26-21(33)5-2-6-22(26)34)28(19)42-31(41-25)40-18(14-44)15-45/h2-12,18,44-45H,13-15H2,1H3,(H,39,47)(H,40,41,42).
What are the key properties of [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
[2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 684.58 g/mol, XLogP of 3.59, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methyl-6-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140509205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).