cis-(1R,2R)-2-formyl-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide

C23H24N6O4 — CID 170209250

About cis-(1R,2R)-2-formyl-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide

cis-(1R,2R)-2-formyl-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 170209250) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is cis-(1R,2R)-2-formyl-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2R)-2-formyl-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 170209250
• Molecular Formula: C23H24N6O4
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.19
• IUPAC Name: cis-(1R,2R)-2-formyl-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: CCC(=O)c1cnc(NC(=O)[C@@H]2C[C@H]2C=O)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C23H24N6O4/c1-4-19(31)16-10-24-20(27-23(32)15-8-13(15)11-30)9-18(16)26-17-7-5-6-14(21(17)33-3)22-25-12-29(2)28-22/h5-7,9-13,15H,4,8H2,1-3H3,(H2,24,26,27,32)/t13-,15+/m0/s1
• InChIKey: XPWACXADDORHDD-DZGCQCFKSA-N
• XLogP: 3.00
• TPSA: 128.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-formyl-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1R,2R)-2-formyl-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide (CID 170209250) is cis-(1R,2R)-2-formyl-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1R,2R)-2-formyl-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1R,2R)-2-formyl-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide is CCC(=O)c1cnc(NC(=O)[C@@H]2C[C@H]2C=O)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of cis-(1R,2R)-2-formyl-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is XPWACXADDORHDD-DZGCQCFKSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-4-19(31)16-10-24-20(27-23(32)15-8-13(15)11-30)9-18(16)26-17-7-5-6-14(21(17)33-3)22-25-12-29(2)28-22/h5-7,9-13,15H,4,8H2,1-3H3,(H2,24,26,27,32)/t13-,15+/m0/s1.

What are the key properties of cis-(1R,2R)-2-formyl-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide?

cis-(1R,2R)-2-formyl-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-2-formyl-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 170209250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).