4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid

C29H34F3N5O5S — CID 170308053

IUPAC4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid
SMILESC[C@@H](Nc1ncnc2[nH]c(=O)c(C3CCS(=O)(=O)CC3)cc12)c1cccc(C(F)(F)CCC2CCN(C(=O)O)CC2)c1F
InChIInChI=1S/C29H34F3N5O5S/c1-17(20-3-2-4-23(24(20)30)29(31,32)10-5-18-6-11-37(12-7-18)28(39)40)35-25-22-15-21(19-8-13-43(41,42)14-9-19)27(38)36-26(22)34-16-33-25/h2-4,15-19H,5-14H2,1H3,(H,39,40)(H2,33,34,35,36,38)/t17-/m1/s1
InChIKeySDGQMPNYMYKQLM-QGZVFWFLSA-N
MW621.68 g/mol
LogP5.18
Rot. Bonds8

About 4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid

4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid (PubChem CID 170308053) has the molecular formula C29H34F3N5O5S and a molecular weight of 621.68 g/mol. Its IUPAC name is 4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid
PubChem CID170308053
Molecular FormulaC29H34F3N5O5S
Molecular Weight621.68 g/mol
Exact Mass621.22
IUPAC Name4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid
SMILESC[C@@H](Nc1ncnc2[nH]c(=O)c(C3CCS(=O)(=O)CC3)cc12)c1cccc(C(F)(F)CCC2CCN(C(=O)O)CC2)c1F
InChIInChI=1S/C29H34F3N5O5S/c1-17(20-3-2-4-23(24(20)30)29(31,32)10-5-18-6-11-37(12-7-18)28(39)40)35-25-22-15-21(19-8-13-43(41,42)14-9-19)27(38)36-26(22)34-16-33-25/h2-4,15-19H,5-14H2,1H3,(H,39,40)(H2,33,34,35,36,38)/t17-/m1/s1
InChIKeySDGQMPNYMYKQLM-QGZVFWFLSA-N
XLogP5.18
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.68
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid
CID 170308179
1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]-2-hydroxyethanone
CID 164918570
tert-butyl 4-[difluoro-[2-fluoro-3-[(1R)-1-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylate
CID 169313932
7-chloro-N-[(1R)-1-[3-[2-[2-(dimethylamino)ethoxy]-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 164919180
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-(1-methylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164919205
4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid
CID 170308212
N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine
CID 164918342
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
CID 164918107
6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine
CID 164919055
[2-[5-[1-[[6-(1,1-dihydroxythian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl-methylcarbamic acid
CID 170308098
[[6-[[(1R)-1-[3-(1,1-difluoro-3-piperidin-4-ylpropyl)-2-fluorophenyl]ethyl]amino]-5-ethenylpyrimidin-4-yl]-propylamino]-propylsulfonylmethanol
CID 169254487
4-[[3-[1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(7-ethylsulfonyloxyheptoxy)-3-methyl-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid
CID 170309742

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid (CID 170308053) is 4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid is C[C@@H](Nc1ncnc2[nH]c(=O)c(C3CCS(=O)(=O)CC3)cc12)c1cccc(C(F)(F)CCC2CCN(C(=O)O)CC2)c1F.
What is the InChIKey of 4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid?
The InChIKey is SDGQMPNYMYKQLM-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H34F3N5O5S/c1-17(20-3-2-4-23(24(20)30)29(31,32)10-5-18-6-11-37(12-7-18)28(39)40)35-25-22-15-21(19-8-13-43(41,42)14-9-19)27(38)36-26(22)34-16-33-25/h2-4,15-19H,5-14H2,1H3,(H,39,40)(H2,33,34,35,36,38)/t17-/m1/s1.
What are the key properties of 4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid?
4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid has a molecular weight of 621.68 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170308053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).