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-(4-fluorophenyl)acetamide

C31H23F6N5O4 — CID 87427397

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-(4-fluorophenyl)acetamide
SMILESCc1ccc(N(C(=O)C(F)(F)F)c2ccc(F)cc2)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C31H23F6N5O4/c1-16-5-8-20(41(29(46)31(35,36)37)19-9-6-17(32)7-10-19)13-22(16)26-21-11-12-25(45)42(27-23(33)3-2-4-24(27)34)28(21)40-30(39-26)38-18(14-43)15-44/h2-13,18,43-44H,14-15H2,1H3,(H,38,39,40)
InChIKeyHOXBEKSICCZICR-UHFFFAOYSA-N
MW643.54 g/mol
LogP5.17
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]-2,2,2-trifluoro-N-(4-fluorophenyl)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-(4-fluorophenyl)acetamide (PubChem CID 87427397) has the molecular formula C31H23F6N5O4 and a molecular weight of 643.54 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-(4-fluorophenyl)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-(4-fluorophenyl)acetamide
PubChem CID87427397
Molecular FormulaC31H23F6N5O4
Molecular Weight643.54 g/mol
Exact Mass643.17
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-(4-fluorophenyl)acetamide
SMILESCc1ccc(N(C(=O)C(F)(F)F)c2ccc(F)cc2)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C31H23F6N5O4/c1-16-5-8-20(41(29(46)31(35,36)37)19-9-6-17(32)7-10-19)13-22(16)26-21-11-12-25(45)42(27-23(33)3-2-4-24(27)34)28(21)40-30(39-26)38-18(14-43)15-44/h2-13,18,43-44H,14-15H2,1H3,(H,38,39,40)
InChIKeyHOXBEKSICCZICR-UHFFFAOYSA-N
XLogP5.17
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.54
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-(4-fluorophenyl)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-(4-fluorophenyl)acetamide (CID 87427397) 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-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)acetamide is Cc1ccc(N(C(=O)C(F)(F)F)c2ccc(F)cc2)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-(4-fluorophenyl)acetamide?
The InChIKey is HOXBEKSICCZICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F6N5O4/c1-16-5-8-20(41(29(46)31(35,36)37)19-9-6-17(32)7-10-19)13-22(16)26-21-11-12-25(45)42(27-23(33)3-2-4-24(27)34)28(21)40-30(39-26)38-18(14-43)15-44/h2-13,18,43-44H,14-15H2,1H3,(H,38,39,40).
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-(4-fluorophenyl)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-(4-fluorophenyl)acetamide has a molecular weight of 643.54 g/mol, XLogP of 5.17, 8 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-(4-fluorophenyl)acetamide is sourced from PubChem (CID 87427397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).