N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,5-dihydroxy-4-methylbenzamide;2,2,2-trifluoroacetic acid

C33H28F5N5O8 — CID 67511298

IUPACN-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,5-dihydroxy-4-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2cc(O)c(C)c(O)c2)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H27F2N5O6.C2HF3O2/c1-15-6-7-18(34-30(44)17-10-24(41)16(2)25(42)11-17)12-21(15)27-20-8-9-26(43)38(28-22(32)4-3-5-23(28)33)29(20)37-31(36-27)35-19(13-39)14-40;3-2(4,5)1(6)7/h3-12,19,39-42H,13-14H2,1-2H3,(H,34,44)(H,35,36,37);(H,6,7)
InChIKeyRSGLXFRLQSDSQQ-UHFFFAOYSA-N
MW717.60 g/mol
LogP4.40
Rot. Bonds8

About N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,5-dihydroxy-4-methylbenzamide;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]-3,5-dihydroxy-4-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 67511298) has the molecular formula C33H28F5N5O8 and a molecular weight of 717.60 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]-3,5-dihydroxy-4-methylbenzamide;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]-3,5-dihydroxy-4-methylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID67511298
Molecular FormulaC33H28F5N5O8
Molecular Weight717.60 g/mol
Exact Mass717.19
IUPAC NameN-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,5-dihydroxy-4-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2cc(O)c(C)c(O)c2)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H27F2N5O6.C2HF3O2/c1-15-6-7-18(34-30(44)17-10-24(41)16(2)25(42)11-17)12-21(15)27-20-8-9-26(43)38(28-22(32)4-3-5-23(28)33)29(20)37-31(36-27)35-19(13-39)14-40;3-2(4,5)1(6)7/h3-12,19,39-42H,13-14H2,1-2H3,(H,34,44)(H,35,36,37);(H,6,7)
InChIKeyRSGLXFRLQSDSQQ-UHFFFAOYSA-N
XLogP4.40
TPSA207.13 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.60
LogP ≤ 54.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,5-dihydroxy-4-methylbenzamide;2,2,2-trifluoroacetic acid 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]-3,5-dihydroxy-4-methylbenzamide;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]-3,5-dihydroxy-4-methylbenzamide;2,2,2-trifluoroacetic acid (CID 67511298) is N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-3,5-dihydroxy-4-methylbenzamide;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]-3,5-dihydroxy-4-methylbenzamide;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]-3,5-dihydroxy-4-methylbenzamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)c2cc(O)c(C)c(O)c2)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F.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]-3,5-dihydroxy-4-methylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is RSGLXFRLQSDSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N5O6.C2HF3O2/c1-15-6-7-18(34-30(44)17-10-24(41)16(2)25(42)11-17)12-21(15)27-20-8-9-26(43)38(28-22(32)4-3-5-23(28)33)29(20)37-31(36-27)35-19(13-39)14-40;3-2(4,5)1(6)7/h3-12,19,39-42H,13-14H2,1-2H3,(H,34,44)(H,35,36,37);(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]-3,5-dihydroxy-4-methylbenzamide;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]-3,5-dihydroxy-4-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 717.60 g/mol, XLogP of 4.40, 8 rotatable bonds, 7 hydrogen bond donors, and 11 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]-3,5-dihydroxy-4-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67511298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).