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-trifluoro-N-(2-phenylethyl)acetamide

C33H28F5N5O4 — CID 87427628

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-trifluoro-N-(2-phenylethyl)acetamide
SMILESCc1ccc(N(CCc2ccccc2)C(=O)C(F)(F)F)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C33H28F5N5O4/c1-19-10-11-22(42(31(47)33(36,37)38)15-14-20-6-3-2-4-7-20)16-24(19)28-23-12-13-27(46)43(29-25(34)8-5-9-26(29)35)30(23)41-32(40-28)39-21(17-44)18-45/h2-13,16,21,44-45H,14-15,17-18H2,1H3,(H,39,40,41)
InChIKeyVRUJPILHTVDZPD-UHFFFAOYSA-N
MW653.61 g/mol
LogP4.94
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-trifluoro-N-(2-phenylethyl)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-trifluoro-N-(2-phenylethyl)acetamide (PubChem CID 87427628) has the molecular formula C33H28F5N5O4 and a molecular weight of 653.61 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-trifluoro-N-(2-phenylethyl)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-trifluoro-N-(2-phenylethyl)acetamide
PubChem CID87427628
Molecular FormulaC33H28F5N5O4
Molecular Weight653.61 g/mol
Exact Mass653.21
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-trifluoro-N-(2-phenylethyl)acetamide
SMILESCc1ccc(N(CCc2ccccc2)C(=O)C(F)(F)F)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C33H28F5N5O4/c1-19-10-11-22(42(31(47)33(36,37)38)15-14-20-6-3-2-4-7-20)16-24(19)28-23-12-13-27(46)43(29-25(34)8-5-9-26(29)35)30(23)41-32(40-28)39-21(17-44)18-45/h2-13,16,21,44-45H,14-15,17-18H2,1H3,(H,39,40,41)
InChIKeyVRUJPILHTVDZPD-UHFFFAOYSA-N
XLogP4.94
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.61
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-trifluoro-N-(2-phenylethyl)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-trifluoro-N-(2-phenylethyl)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-trifluoro-N-(2-phenylethyl)acetamide (CID 87427628) 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-trifluoro-N-(2-phenylethyl)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-trifluoro-N-(2-phenylethyl)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-trifluoro-N-(2-phenylethyl)acetamide is Cc1ccc(N(CCc2ccccc2)C(=O)C(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-trifluoro-N-(2-phenylethyl)acetamide?
The InChIKey is VRUJPILHTVDZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F5N5O4/c1-19-10-11-22(42(31(47)33(36,37)38)15-14-20-6-3-2-4-7-20)16-24(19)28-23-12-13-27(46)43(29-25(34)8-5-9-26(29)35)30(23)41-32(40-28)39-21(17-44)18-45/h2-13,16,21,44-45H,14-15,17-18H2,1H3,(H,39,40,41).
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-trifluoro-N-(2-phenylethyl)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-trifluoro-N-(2-phenylethyl)acetamide has a molecular weight of 653.61 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-trifluoro-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 87427628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).