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

C33H36BrFN8O3 — CID 176811788

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

1-[5-[7-bromo-1-(cyclopropylmethyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 176811788) has the molecular formula C33H36BrFN8O3 and a molecular weight of 691.61 g/mol. Its IUPAC name is 1-[5-[7-bromo-1-(cyclopropylmethyl)-5-[4-(5-fluoro-3-methoxy-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-[7-bromo-1-(cyclopropylmethyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• PubChem CID: 176811788
• Molecular Formula: C33H36BrFN8O3
• Molecular Weight: 691.61 g/mol
• Exact Mass: 690.21
• IUPAC Name: 1-[5-[7-bromo-1-(cyclopropylmethyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• SMILES: COc1cc(F)cnc1N1CCN(C(=O)c2cc(Br)c3c(c2)cc(C2=CCCN(C(=O)CCn4ccnn4)C2)n3CC2CC2)CC1
• InChI: InChI=1S/C33H36BrFN8O3/c1-46-29-18-26(35)19-36-32(29)39-11-13-40(14-12-39)33(45)25-15-24-17-28(43(20-22-4-5-22)31(24)27(34)16-25)23-3-2-8-41(21-23)30(44)6-9-42-10-7-37-38-42/h3,7,10,15-19,22H,2,4-6,8-9,11-14,20-21H2,1H3
• InChIKey: IXDKLFFYACYBJZ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 101.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.61
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-bromo-1-(cyclopropylmethyl)-5-[4-(5-fluoro-3-methoxy-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-[7-bromo-1-(cyclopropylmethyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 176811788) is 1-[5-[7-bromo-1-(cyclopropylmethyl)-5-[4-(5-fluoro-3-methoxy-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-[7-bromo-1-(cyclopropylmethyl)-5-[4-(5-fluoro-3-methoxy-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-[7-bromo-1-(cyclopropylmethyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1cc(F)cnc1N1CCN(C(=O)c2cc(Br)c3c(c2)cc(C2=CCCN(C(=O)CCn4ccnn4)C2)n3CC2CC2)CC1.

What is the InChIKey of 1-[5-[7-bromo-1-(cyclopropylmethyl)-5-[4-(5-fluoro-3-methoxy-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 IXDKLFFYACYBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BrFN8O3/c1-46-29-18-26(35)19-36-32(29)39-11-13-40(14-12-39)33(45)25-15-24-17-28(43(20-22-4-5-22)31(24)27(34)16-25)23-3-2-8-41(21-23)30(44)6-9-42-10-7-37-38-42/h3,7,10,15-19,22H,2,4-6,8-9,11-14,20-21H2,1H3.

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

1-[5-[7-bromo-1-(cyclopropylmethyl)-5-[4-(5-fluoro-3-methoxy-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 691.61 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-bromo-1-(cyclopropylmethyl)-5-[4-(5-fluoro-3-methoxy-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 176811788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).