1-[5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C₄₂H₄₈FN₉O₃ — CID 177171661

About 1-[5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171661) has the molecular formula C₄₂H₄₈FN₉O₃ and a molecular weight of 745.90 g/mol. Its IUPAC name is 1-[5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• PubChem CID: 177171661
• Molecular Formula: C₄₂H₄₈FN₉O₃
• Molecular Weight: 745.90 g/mol
• Exact Mass: 745.39
• IUPAC Name: 1-[5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• SMILES: CCc1nc(C)ccc1-c1cc(C(=O)N2CCN(c3nc(C)c(F)cc3OC)CC2)cc2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)n(CC3CC3)c12
• InChI: InChI=1S/C42H48FN9O3/c1-5-36-33(11-8-27(2)45-36)34-22-32(42(54)49-19-17-48(18-20-49)41-38(55-4)24-35(43)28(3)46-41)21-31-23-37(52(40(31)34)25-29-9-10-29)30-7-6-14-50(26-30)39(53)12-15-51-16-13-44-47-51/h7-8,11,13,16,21-24,29H,5-6,9-10,12,14-15,17-20,25-26H2,1-4H3
• InChIKey: SHSBPPNFEIWNEG-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 114.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.90
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The IUPAC name of 1-[5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171661) is 1-[5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The canonical SMILES for 1-[5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is CCc1nc(C)ccc1-c1cc(C(=O)N2CCN(c3nc(C)c(F)cc3OC)CC2)cc2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)n(CC3CC3)c12.

What is the InChIKey of 1-[5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The InChIKey is SHSBPPNFEIWNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48FN9O3/c1-5-36-33(11-8-27(2)45-36)34-22-32(42(54)49-19-17-48(18-20-49)41-38(55-4)24-35(43)28(3)46-41)21-31-23-37(52(40(31)34)25-29-9-10-29)30-7-6-14-50(26-30)39(53)12-15-51-16-13-44-47-51/h7-8,11,13,16,21-24,29H,5-6,9-10,12,14-15,17-20,25-26H2,1-4H3.

What are the key properties of 1-[5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

1-[5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 745.90 g/mol, XLogP of 6.10, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177171661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177171661 — identifiers, structure, computed properties (public domain)

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