(2S)-2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid

C19H15ClF3N3O5 — CID 54751154

IUPAC(2S)-2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1c(O)c2cc(Cl)cn2n(Cc2ccc(C(F)(F)F)cc2)c1=O)C(=O)O
InChIInChI=1S/C19H15ClF3N3O5/c1-9(18(30)31)24-16(28)14-15(27)13-6-12(20)8-25(13)26(17(14)29)7-10-2-4-11(5-3-10)19(21,22)23/h2-6,8-9,27H,7H2,1H3,(H,24,28)(H,30,31)/t9-/m0/s1
InChIKeyNJVLNRBPCQCHAP-VIFPVBQESA-N
MW457.79 g/mol
LogP2.73
Rot. Bonds5

About (2S)-2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid

(2S)-2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid (PubChem CID 54751154) has the molecular formula C19H15ClF3N3O5 and a molecular weight of 457.79 g/mol. Its IUPAC name is (2S)-2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid
PubChem CID54751154
Molecular FormulaC19H15ClF3N3O5
Molecular Weight457.79 g/mol
Exact Mass457.07
IUPAC Name(2S)-2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1c(O)c2cc(Cl)cn2n(Cc2ccc(C(F)(F)F)cc2)c1=O)C(=O)O
InChIInChI=1S/C19H15ClF3N3O5/c1-9(18(30)31)24-16(28)14-15(27)13-6-12(20)8-25(13)26(17(14)29)7-10-2-4-11(5-3-10)19(21,22)23/h2-6,8-9,27H,7H2,1H3,(H,24,28)(H,30,31)/t9-/m0/s1
InChIKeyNJVLNRBPCQCHAP-VIFPVBQESA-N
XLogP2.73
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.79
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

2-[(1-Benzyl-5,6,7-trichloro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid
CID 54751135
{[1-(2-Trifluoromethyl-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54749292
{[1-(4-Fluoro-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751136
{[1-(2-Fluoro-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751138
{[1-(2,4-Difluoro-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751139
{[1-(4-Trifluoromethyl-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751143
{[1-(3-Trifluoromethyl-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751146
{[1-(3-Fluoro-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751147
{[1-(2,6-Difluoro-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751148
{[6-Chloro-4-hydroxy-2-oxo-1-(4-trifluoromethyl-benzyl)-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751153
2-(S)-{[4-Hydroxy-2-oxo-1-(4-trifluoromethyl-benzyl)-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-propionic acid
CID 54751155
2-(s)-{[4-Hydroxy-2-oxo-1-(4-trifluoromethyl-benzyl)-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-butyric acid
CID 54751156

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid (CID 54751154) is (2S)-2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid is C[C@H](NC(=O)c1c(O)c2cc(Cl)cn2n(Cc2ccc(C(F)(F)F)cc2)c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid?
The InChIKey is NJVLNRBPCQCHAP-VIFPVBQESA-N. The full InChI is InChI=1S/C19H15ClF3N3O5/c1-9(18(30)31)24-16(28)14-15(27)13-6-12(20)8-25(13)26(17(14)29)7-10-2-4-11(5-3-10)19(21,22)23/h2-6,8-9,27H,7H2,1H3,(H,24,28)(H,30,31)/t9-/m0/s1.
What are the key properties of (2S)-2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid?
(2S)-2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid has a molecular weight of 457.79 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-chloro-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 54751154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).