4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide

C22H23N7O3 — CID 91937385

IUPAC4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(-c2cc3c(N[C@H]4CN(C(=O)CC#N)C[C@H]4C)c(C(N)=O)cnn3c2)cn1
InChIInChI=1S/C22H23N7O3/c1-13-10-28(20(30)5-6-23)12-17(13)27-21-16(22(24)31)9-26-29-11-15(7-18(21)29)14-3-4-19(32-2)25-8-14/h3-4,7-9,11,13,17,27H,5,10,12H2,1-2H3,(H2,24,31)/t13-,17+/m1/s1
InChIKeyXSPQKSHLJRAQGA-DYVFJYSZSA-N
MW433.47 g/mol
LogP1.68
Rot. Bonds6

About 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91937385) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID91937385
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(-c2cc3c(N[C@H]4CN(C(=O)CC#N)C[C@H]4C)c(C(N)=O)cnn3c2)cn1
InChIInChI=1S/C22H23N7O3/c1-13-10-28(20(30)5-6-23)12-17(13)27-21-16(22(24)31)9-26-29-11-15(7-18(21)29)14-3-4-19(32-2)25-8-14/h3-4,7-9,11,13,17,27H,5,10,12H2,1-2H3,(H2,24,31)/t13-,17+/m1/s1
InChIKeyXSPQKSHLJRAQGA-DYVFJYSZSA-N
XLogP1.68
TPSA138.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 91937385) is 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is COc1ccc(-c2cc3c(N[C@H]4CN(C(=O)CC#N)C[C@H]4C)c(C(N)=O)cnn3c2)cn1.
What is the InChIKey of 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is XSPQKSHLJRAQGA-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H23N7O3/c1-13-10-28(20(30)5-6-23)12-17(13)27-21-16(22(24)31)9-26-29-11-15(7-18(21)29)14-3-4-19(32-2)25-8-14/h3-4,7-9,11,13,17,27H,5,10,12H2,1-2H3,(H2,24,31)/t13-,17+/m1/s1.
What are the key properties of 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91937385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).