(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid

C21H19Cl2N5O4 — CID 176981017

IUPAC(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid
SMILESCNc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cncc2Cl)C(=O)O)cc1
InChIInChI=1S/C21H19Cl2N5O4/c1-24-16-10-26-28(2)20(30)17(16)12-5-3-11(4-6-12)7-15(21(31)32)27-19(29)18-13(22)8-25-9-14(18)23/h3-6,8-10,15,24H,7H2,1-2H3,(H,27,29)(H,31,32)/t15-/m0/s1
InChIKeyRHENWHCUUHDVKT-HNNXBMFYSA-N
MW476.32 g/mol
LogP2.62
Rot. Bonds7

About (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid

(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid (PubChem CID 176981017) has the molecular formula C21H19Cl2N5O4 and a molecular weight of 476.32 g/mol. Its IUPAC name is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid
PubChem CID176981017
Molecular FormulaC21H19Cl2N5O4
Molecular Weight476.32 g/mol
Exact Mass475.08
IUPAC Name(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid
SMILESCNc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cncc2Cl)C(=O)O)cc1
InChIInChI=1S/C21H19Cl2N5O4/c1-24-16-10-26-28(2)20(30)17(16)12-5-3-11(4-6-12)7-15(21(31)32)27-19(29)18-13(22)8-25-9-14(18)23/h3-6,8-10,15,24H,7H2,1-2H3,(H,27,29)(H,31,32)/t15-/m0/s1
InChIKeyRHENWHCUUHDVKT-HNNXBMFYSA-N
XLogP2.62
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-5-morpholin-4-yl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11272553
(2S)-2-[(2,6-dichlorobenzenecarbothioyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid;2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-(5-hydroxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 176713312
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
(2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11385630
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
CID 59679383
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-3-oxo-2-(2-oxopropyl)pyridazin-4-yl]phenyl]propanoic acid
CID 11283758
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 10279543
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
(2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167336760
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate
CID 158011512
(2S)-3-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid
CID 10303902
(2S)-2-[(2-chloro-6-ethylbenzoyl)amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid
CID 174441404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid (CID 176981017) is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid is CNc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cncc2Cl)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid?
The InChIKey is RHENWHCUUHDVKT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O4/c1-24-16-10-26-28(2)20(30)17(16)12-5-3-11(4-6-12)7-15(21(31)32)27-19(29)18-13(22)8-25-9-14(18)23/h3-6,8-10,15,24H,7H2,1-2H3,(H,27,29)(H,31,32)/t15-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid?
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid has a molecular weight of 476.32 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 176981017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).