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

C23H23Cl2N5O3 — CID 139414293

IUPAC(3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H23Cl2N5O3/c24-17-8-15(9-18(25)10-17)20(11-21(31)32)29-23(33)16-12-27-30(13-16)7-5-19-4-3-14-2-1-6-26-22(14)28-19/h3-4,8-10,12-13,20H,1-2,5-7,11H2,(H,26,28)(H,29,33)(H,31,32)/t20-/m0/s1
InChIKeyPUQXDGIVAFFCTC-FQEVSTJZSA-N
MW488.38 g/mol
LogP4.13
Rot. Bonds8

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

(3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 139414293) has the molecular formula C23H23Cl2N5O3 and a molecular weight of 488.38 g/mol. Its IUPAC name is (3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
PubChem CID139414293
Molecular FormulaC23H23Cl2N5O3
Molecular Weight488.38 g/mol
Exact Mass487.12
IUPAC Name(3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H23Cl2N5O3/c24-17-8-15(9-18(25)10-17)20(11-21(31)32)29-23(33)16-12-27-30(13-16)7-5-19-4-3-14-2-1-6-26-22(14)28-19/h3-4,8-10,12-13,20H,1-2,5-7,11H2,(H,26,28)(H,29,33)(H,31,32)/t20-/m0/s1
InChIKeyPUQXDGIVAFFCTC-FQEVSTJZSA-N
XLogP4.13
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carbonyl]amino]propanoic acid
CID 139414470
(3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]propanoic acid
CID 134500403
3-(3,5-dichlorophenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
CID 139450840
2-[(2,4-dichlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414444
3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414374
(3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414321
2-(2,2-dimethylpropoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414303
(2S)-2-[(2-chlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414334
2-(2-methoxyethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414474
(2S)-2-(benzylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414465
2-(pentoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414420
3-(3,5-dichlorophenyl)-3-[[2-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]triazole-4-carbonyl]amino]propanoic acid
CID 139414252

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (CID 139414293) is (3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)c1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?
The InChIKey is PUQXDGIVAFFCTC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23Cl2N5O3/c24-17-8-15(9-18(25)10-17)20(11-21(31)32)29-23(33)16-12-27-30(13-16)7-5-19-4-3-14-2-1-6-26-22(14)28-19/h3-4,8-10,12-13,20H,1-2,5-7,11H2,(H,26,28)(H,29,33)(H,31,32)/t20-/m0/s1.
What are the key properties of (3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?
(3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 488.38 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 139414293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).