[4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid

C27H32F4N6O5S — CID 154976646

IUPAC[4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
SMILESCC[C@@H](C)n1c(=O)c(-c2ccc(NS(=O)(=O)CCC(F)(F)F)c(F)c2)cc2cnc(NC3CCC(NC(=O)O)CC3)nc21
InChIInChI=1S/C27H32F4N6O5S/c1-3-15(2)37-23-17(14-32-25(35-23)33-18-5-7-19(8-6-18)34-26(39)40)12-20(24(37)38)16-4-9-22(21(28)13-16)36-43(41,42)11-10-27(29,30)31/h4,9,12-15,18-19,34,36H,3,5-8,10-11H2,1-2H3,(H,39,40)(H,32,33,35)/t15-,18?,19?/m1/s1
InChIKeyQLKZYKWMOHLYSD-VNCLNFNDSA-N
MW628.65 g/mol
LogP5.25
Rot. Bonds10

About [4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid

[4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid (PubChem CID 154976646) has the molecular formula C27H32F4N6O5S and a molecular weight of 628.65 g/mol. Its IUPAC name is [4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
PubChem CID154976646
Molecular FormulaC27H32F4N6O5S
Molecular Weight628.65 g/mol
Exact Mass628.21
IUPAC Name[4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
SMILESCC[C@@H](C)n1c(=O)c(-c2ccc(NS(=O)(=O)CCC(F)(F)F)c(F)c2)cc2cnc(NC3CCC(NC(=O)O)CC3)nc21
InChIInChI=1S/C27H32F4N6O5S/c1-3-15(2)37-23-17(14-32-25(35-23)33-18-5-7-19(8-6-18)34-26(39)40)12-20(24(37)38)16-4-9-22(21(28)13-16)36-43(41,42)11-10-27(29,30)31/h4,9,12-15,18-19,34,36H,3,5-8,10-11H2,1-2H3,(H,39,40)(H,32,33,35)/t15-,18?,19?/m1/s1
InChIKeyQLKZYKWMOHLYSD-VNCLNFNDSA-N
XLogP5.25
TPSA155.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid (CID 154976646) is [4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid is CC[C@@H](C)n1c(=O)c(-c2ccc(NS(=O)(=O)CCC(F)(F)F)c(F)c2)cc2cnc(NC3CCC(NC(=O)O)CC3)nc21.
What is the InChIKey of [4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is QLKZYKWMOHLYSD-VNCLNFNDSA-N. The full InChI is InChI=1S/C27H32F4N6O5S/c1-3-15(2)37-23-17(14-32-25(35-23)33-18-5-7-19(8-6-18)34-26(39)40)12-20(24(37)38)16-4-9-22(21(28)13-16)36-43(41,42)11-10-27(29,30)31/h4,9,12-15,18-19,34,36H,3,5-8,10-11H2,1-2H3,(H,39,40)(H,32,33,35)/t15-,18?,19?/m1/s1.
What are the key properties of [4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
[4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 628.65 g/mol, XLogP of 5.25, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 154976646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).