methyl (3S,4S)-3-[[3-carbamoyl-6-[6-(methylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate

C22H25N7O4 — CID 91937375

IUPACmethyl (3S,4S)-3-[[3-carbamoyl-6-[6-(methylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate
SMILESCNC(=O)c1ccc(-c2cc3c(N[C@@H]4CN(C(=O)OC)C[C@@H]4C)c(C(N)=O)cnn3c2)cn1
InChIInChI=1S/C22H25N7O4/c1-12-9-28(22(32)33-3)11-17(12)27-19-15(20(23)30)8-26-29-10-14(6-18(19)29)13-4-5-16(25-7-13)21(31)24-2/h4-8,10,12,17,27H,9,11H2,1-3H3,(H2,23,30)(H,24,31)/t12-,17+/m0/s1
InChIKeyNUODDWRPDKRBFT-YVEFUNNKSA-N
MW451.49 g/mol
LogP1.35
Rot. Bonds5

About methyl (3S,4S)-3-[[3-carbamoyl-6-[6-(methylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate

methyl (3S,4S)-3-[[3-carbamoyl-6-[6-(methylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate (PubChem CID 91937375) has the molecular formula C22H25N7O4 and a molecular weight of 451.49 g/mol. Its IUPAC name is methyl (3S,4S)-3-[[3-carbamoyl-6-[6-(methylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-[[3-carbamoyl-6-[6-(methylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate
PubChem CID91937375
Molecular FormulaC22H25N7O4
Molecular Weight451.49 g/mol
Exact Mass451.20
IUPAC Namemethyl (3S,4S)-3-[[3-carbamoyl-6-[6-(methylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate
SMILESCNC(=O)c1ccc(-c2cc3c(N[C@@H]4CN(C(=O)OC)C[C@@H]4C)c(C(N)=O)cnn3c2)cn1
InChIInChI=1S/C22H25N7O4/c1-12-9-28(22(32)33-3)11-17(12)27-19-15(20(23)30)8-26-29-10-14(6-18(19)29)13-4-5-16(25-7-13)21(31)24-2/h4-8,10,12,17,27H,9,11H2,1-3H3,(H2,23,30)(H,24,31)/t12-,17+/m0/s1
InChIKeyNUODDWRPDKRBFT-YVEFUNNKSA-N
XLogP1.35
TPSA143.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (3S,4S)-3-[[3-carbamoyl-6-[6-(methylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-[[3-carbamoyl-6-[6-(methylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S,4S)-3-[[3-carbamoyl-6-[6-(methylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate (CID 91937375) is methyl (3S,4S)-3-[[3-carbamoyl-6-[6-(methylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3-[[3-carbamoyl-6-[6-(methylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S,4S)-3-[[3-carbamoyl-6-[6-(methylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate is CNC(=O)c1ccc(-c2cc3c(N[C@@H]4CN(C(=O)OC)C[C@@H]4C)c(C(N)=O)cnn3c2)cn1.
What is the InChIKey of methyl (3S,4S)-3-[[3-carbamoyl-6-[6-(methylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is NUODDWRPDKRBFT-YVEFUNNKSA-N. The full InChI is InChI=1S/C22H25N7O4/c1-12-9-28(22(32)33-3)11-17(12)27-19-15(20(23)30)8-26-29-10-14(6-18(19)29)13-4-5-16(25-7-13)21(31)24-2/h4-8,10,12,17,27H,9,11H2,1-3H3,(H2,23,30)(H,24,31)/t12-,17+/m0/s1.
What are the key properties of methyl (3S,4S)-3-[[3-carbamoyl-6-[6-(methylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate?
methyl (3S,4S)-3-[[3-carbamoyl-6-[6-(methylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 451.49 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-[[3-carbamoyl-6-[6-(methylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 91937375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).