cis-(1S,2R)-2-methyl-N-[5-[2-[5-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide

C26H27N7O2 — CID 178122712

About cis-(1S,2R)-2-methyl-N-[5-[2-[5-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-methyl-N-[5-[2-[5-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide (PubChem CID 178122712) has the molecular formula C26H27N7O2 and a molecular weight of 472.57 g/mol. Its IUPAC name is cis-(1S,2R)-2-methyl-N-[5-[2-[5-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-methyl-N-[5-[2-[5-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 178122712
• Molecular Formula: C26H27N7O2
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.24
• IUPAC Name: cis-(1S,2R)-2-methyl-N-[5-[2-[5-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide
• SMILES: [2H]C([2H])([2H])Nc1ncc(C#Cc2ccc(C[C@H]3CC(=O)N(C)C3)cn2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12
• InChI: InChI=1S/C26H27N7O2/c1-15-8-20(15)26(35)30-22-11-21-18(13-29-25(27-2)24(21)32-31-22)5-7-19-6-4-16(12-28-19)9-17-10-23(34)33(3)14-17/h4,6,11-13,15,17,20H,8-10,14H2,1-3H3,(H,27,29)(H,30,31,35)/t15-,17+,20+/m1/s1/i2D3
• InChIKey: VSKGGFXQRSGKTI-VECSFKJRSA-N
• XLogP: 2.48
• TPSA: 113.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-methyl-N-[5-[2-[5-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2R)-2-methyl-N-[5-[2-[5-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide (CID 178122712) is cis-(1S,2R)-2-methyl-N-[5-[2-[5-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2R)-2-methyl-N-[5-[2-[5-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2R)-2-methyl-N-[5-[2-[5-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide is [2H]C([2H])([2H])Nc1ncc(C#Cc2ccc(C[C@H]3CC(=O)N(C)C3)cn2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12.

What is the InChIKey of cis-(1S,2R)-2-methyl-N-[5-[2-[5-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide?

The InChIKey is VSKGGFXQRSGKTI-VECSFKJRSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-15-8-20(15)26(35)30-22-11-21-18(13-29-25(27-2)24(21)32-31-22)5-7-19-6-4-16(12-28-19)9-17-10-23(34)33(3)14-17/h4,6,11-13,15,17,20H,8-10,14H2,1-3H3,(H,27,29)(H,30,31,35)/t15-,17+,20+/m1/s1/i2D3.

What are the key properties of cis-(1S,2R)-2-methyl-N-[5-[2-[5-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide?

cis-(1S,2R)-2-methyl-N-[5-[2-[5-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-methyl-N-[5-[2-[5-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-pyridinyl]ethynyl]-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 178122712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).