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

C36H27F6N5O6 — CID 87427368

IUPACN-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoronaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2ccc(F)c3ccccc23)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H26F3N5O4.C2HF3O2/c1-18-9-10-19(38-33(46)23-11-13-26(35)22-6-3-2-5-21(22)23)15-25(18)30-24-12-14-29(45)42(31-27(36)7-4-8-28(31)37)32(24)41-34(40-30)39-20(16-43)17-44;3-2(4,5)1(6)7/h2-15,20,43-44H,16-17H2,1H3,(H,38,46)(H,39,40,41);(H,6,7)
InChIKeyWFXBWDPFIIANIK-UHFFFAOYSA-N
MW739.63 g/mol
LogP5.98
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]-4-fluoronaphthalene-1-carboxamide;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]-4-fluoronaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87427368) has the molecular formula C36H27F6N5O6 and a molecular weight of 739.63 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]-4-fluoronaphthalene-1-carboxamide;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]-4-fluoronaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID87427368
Molecular FormulaC36H27F6N5O6
Molecular Weight739.63 g/mol
Exact Mass739.19
IUPAC NameN-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoronaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2ccc(F)c3ccccc23)cc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H26F3N5O4.C2HF3O2/c1-18-9-10-19(38-33(46)23-11-13-26(35)22-6-3-2-5-21(22)23)15-25(18)30-24-12-14-29(45)42(31-27(36)7-4-8-28(31)37)32(24)41-34(40-30)39-20(16-43)17-44;3-2(4,5)1(6)7/h2-15,20,43-44H,16-17H2,1H3,(H,38,46)(H,39,40,41);(H,6,7)
InChIKeyWFXBWDPFIIANIK-UHFFFAOYSA-N
XLogP5.98
TPSA166.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.63
LogP ≤ 55.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoronaphthalene-1-carboxamide;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]-4-fluoronaphthalene-1-carboxamide;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]-4-fluoronaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid (CID 87427368) is N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoronaphthalene-1-carboxamide;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]-4-fluoronaphthalene-1-carboxamide;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]-4-fluoronaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)c2ccc(F)c3ccccc23)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]-4-fluoronaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WFXBWDPFIIANIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3N5O4.C2HF3O2/c1-18-9-10-19(38-33(46)23-11-13-26(35)22-6-3-2-5-21(22)23)15-25(18)30-24-12-14-29(45)42(31-27(36)7-4-8-28(31)37)32(24)41-34(40-30)39-20(16-43)17-44;3-2(4,5)1(6)7/h2-15,20,43-44H,16-17H2,1H3,(H,38,46)(H,39,40,41);(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]-4-fluoronaphthalene-1-carboxamide;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]-4-fluoronaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 739.63 g/mol, XLogP of 5.98, 8 rotatable bonds, 5 hydrogen bond donors, and 9 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]-4-fluoronaphthalene-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87427368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).