1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid

C34H31Cl2F2N7O5 — CID 177214219

IUPAC1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cnc1CN1CCC(C(=O)O)CC1
InChIInChI=1S/C34H31Cl2F2N7O5/c1-43-25-14-22(29(37)38)41-30(26(25)32(46)44(2)34(43)49)40-21-9-5-7-19(28(21)36)18-6-4-8-20(27(18)35)23-15-39-24(31(42-23)50-3)16-45-12-10-17(11-13-45)33(47)48/h4-9,14-15,17,29H,10-13,16H2,1-3H3,(H,40,41)(H,47,48)
InChIKeyIZNSPVNDUOPCJJ-UHFFFAOYSA-N
MW726.57 g/mol
LogP6.05
Rot. Bonds9

About 1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid

1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 177214219) has the molecular formula C34H31Cl2F2N7O5 and a molecular weight of 726.57 g/mol. Its IUPAC name is 1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid
PubChem CID177214219
Molecular FormulaC34H31Cl2F2N7O5
Molecular Weight726.57 g/mol
Exact Mass725.17
IUPAC Name1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cnc1CN1CCC(C(=O)O)CC1
InChIInChI=1S/C34H31Cl2F2N7O5/c1-43-25-14-22(29(37)38)41-30(26(25)32(46)44(2)34(43)49)40-21-9-5-7-19(28(21)36)18-6-4-8-20(27(18)35)23-15-39-24(31(42-23)50-3)16-45-12-10-17(11-13-45)33(47)48/h4-9,14-15,17,29H,10-13,16H2,1-3H3,(H,40,41)(H,47,48)
InChIKeyIZNSPVNDUOPCJJ-UHFFFAOYSA-N
XLogP6.05
TPSA144.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.57
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[[6-[2-chloro-3-[3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 177214627
3-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;ethane
CID 177214430
5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177216498
ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate
CID 177214434
1-[[6-[2-chloro-3-[3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 177214228
5-[3-[2-chloro-3-(5-methanidyl-6-methoxypyrazin-2-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;manganese(2+);(5S)-5-methanidylpyrrolidin-2-one
CID 177216595
5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
CID 177216168
5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
CID 177215353
N-[[1-[(7S)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide
CID 177216088
5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid
CID 177214265
5-[3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]pyrazin-2-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
CID 177216194
5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 177214979

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid (CID 177214219) is 1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cnc1CN1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is IZNSPVNDUOPCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2F2N7O5/c1-43-25-14-22(29(37)38)41-30(26(25)32(46)44(2)34(43)49)40-21-9-5-7-19(28(21)36)18-6-4-8-20(27(18)35)23-15-39-24(31(42-23)50-3)16-45-12-10-17(11-13-45)33(47)48/h4-9,14-15,17,29H,10-13,16H2,1-3H3,(H,40,41)(H,47,48).
What are the key properties of 1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid?
1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 726.57 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 177214219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).