3-carbamoyl-4-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid

C19H25N5O5 — CID 123998587

IUPAC3-carbamoyl-4-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESC[C@H]1CNC[C@]1(Nc1c(C(N)=O)cnn2cc(C(=O)O)cc12)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25N5O5/c1-10-6-21-9-19(10,17(28)29-18(2,3)4)23-14-12(15(20)25)7-22-24-8-11(16(26)27)5-13(14)24/h5,7-8,10,21,23H,6,9H2,1-4H3,(H2,20,25)(H,26,27)/t10-,19+/m0/s1
InChIKeyBNVBDTIVIWKCQF-APBUJDDRSA-N
MW403.44 g/mol
LogP0.86
Rot. Bonds5

About 3-carbamoyl-4-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid

3-carbamoyl-4-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid (PubChem CID 123998587) has the molecular formula C19H25N5O5 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-carbamoyl-4-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name3-carbamoyl-4-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid
PubChem CID123998587
Molecular FormulaC19H25N5O5
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC Name3-carbamoyl-4-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESC[C@H]1CNC[C@]1(Nc1c(C(N)=O)cnn2cc(C(=O)O)cc12)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25N5O5/c1-10-6-21-9-19(10,17(28)29-18(2,3)4)23-14-12(15(20)25)7-22-24-8-11(16(26)27)5-13(14)24/h5,7-8,10,21,23H,6,9H2,1-4H3,(H2,20,25)(H,26,27)/t10-,19+/m0/s1
InChIKeyBNVBDTIVIWKCQF-APBUJDDRSA-N
XLogP0.86
TPSA148.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-carbamoyl-4-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid with MolForge

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Related Compounds

ethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 122500178
6-bromo-4-[(4-fluoro-4-methylpyrrolidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77463709
ethyl 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate;ethyl 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 159062064
tert-butyl (3S,4S)-3-[[3-carbamoyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate;6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 160527620
6-[(4-chlorobenzoyl)amino]-4-[(2,2,3-trimethylcyclopentyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 123371359
tert-butyl N-[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl]carbamate
CID 86707723
tert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 122692003
6-amino-4-[[(1S,2R)-2-methylcyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 50914486
6-(2-methylpropanoylamino)-4-[(2,2,3-trimethylcyclopentyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 123593259
4-[(2,3-dimethylcyclopentyl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 123839186
4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-6-(2-oxopyrrolidin-1-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77468190
6-(3-methyl-4-pyridinyl)-4-[[(1R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 122500170

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The IUPAC name of 3-carbamoyl-4-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid (CID 123998587) is 3-carbamoyl-4-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid.
What is the SMILES notation for 3-carbamoyl-4-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The canonical SMILES for 3-carbamoyl-4-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid is C[C@H]1CNC[C@]1(Nc1c(C(N)=O)cnn2cc(C(=O)O)cc12)C(=O)OC(C)(C)C.
What is the InChIKey of 3-carbamoyl-4-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The InChIKey is BNVBDTIVIWKCQF-APBUJDDRSA-N. The full InChI is InChI=1S/C19H25N5O5/c1-10-6-21-9-19(10,17(28)29-18(2,3)4)23-14-12(15(20)25)7-22-24-8-11(16(26)27)5-13(14)24/h5,7-8,10,21,23H,6,9H2,1-4H3,(H2,20,25)(H,26,27)/t10-,19+/m0/s1.
What are the key properties of 3-carbamoyl-4-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
3-carbamoyl-4-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid has a molecular weight of 403.44 g/mol, XLogP of 0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-4-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid is sourced from PubChem (CID 123998587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).