3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid

C29H35Cl2N5O4 — CID 139414368

IUPAC3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
SMILESCc1nc2c(cc1CCn1ncc(C(=O)NC(CC(=O)O)c3cc(Cl)cc(Cl)c3)c1COC(C)(C)C)CCCN2
InChIInChI=1S/C29H35Cl2N5O4/c1-17-18(10-19-6-5-8-32-27(19)34-17)7-9-36-25(16-40-29(2,3)4)23(15-33-36)28(39)35-24(14-26(37)38)20-11-21(30)13-22(31)12-20/h10-13,15,24H,5-9,14,16H2,1-4H3,(H,32,34)(H,35,39)(H,37,38)
InChIKeyJKDIYANNNVQTAD-UHFFFAOYSA-N
MW588.54 g/mol
LogP5.76
Rot. Bonds10

About 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid

3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 139414368) has the molecular formula C29H35Cl2N5O4 and a molecular weight of 588.54 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
PubChem CID139414368
Molecular FormulaC29H35Cl2N5O4
Molecular Weight588.54 g/mol
Exact Mass587.21
IUPAC Name3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
SMILESCc1nc2c(cc1CCn1ncc(C(=O)NC(CC(=O)O)c3cc(Cl)cc(Cl)c3)c1COC(C)(C)C)CCCN2
InChIInChI=1S/C29H35Cl2N5O4/c1-17-18(10-19-6-5-8-32-27(19)34-17)7-9-36-25(16-40-29(2,3)4)23(15-33-36)28(39)35-24(14-26(37)38)20-11-21(30)13-22(31)12-20/h10-13,15,24H,5-9,14,16H2,1-4H3,(H,32,34)(H,35,39)(H,37,38)
InChIKeyJKDIYANNNVQTAD-UHFFFAOYSA-N
XLogP5.76
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (CID 139414368) is 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is Cc1nc2c(cc1CCn1ncc(C(=O)NC(CC(=O)O)c3cc(Cl)cc(Cl)c3)c1COC(C)(C)C)CCCN2.
What is the InChIKey of 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?
The InChIKey is JKDIYANNNVQTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N5O4/c1-17-18(10-19-6-5-8-32-27(19)34-17)7-9-36-25(16-40-29(2,3)4)23(15-33-36)28(39)35-24(14-26(37)38)20-11-21(30)13-22(31)12-20/h10-13,15,24H,5-9,14,16H2,1-4H3,(H,32,34)(H,35,39)(H,37,38).
What are the key properties of 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?
3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 588.54 g/mol, XLogP of 5.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 139414368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).