cis-(1R,2S)-2-[5-[1-(cyclopropylmethyl)-7-(6-ethyl-2-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid

C41H45FN6O5 — CID 177171659

About cis-(1R,2S)-2-[5-[1-(cyclopropylmethyl)-7-(6-ethyl-2-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[5-[1-(cyclopropylmethyl)-7-(6-ethyl-2-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 177171659) has the molecular formula C41H45FN6O5 and a molecular weight of 720.85 g/mol. Its IUPAC name is cis-(1R,2S)-2-[5-[1-(cyclopropylmethyl)-7-(6-ethyl-2-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-[5-[1-(cyclopropylmethyl)-7-(6-ethyl-2-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
• PubChem CID: 177171659
• Molecular Formula: C41H45FN6O5
• Molecular Weight: 720.85 g/mol
• Exact Mass: 720.34
• IUPAC Name: cis-(1R,2S)-2-[5-[1-(cyclopropylmethyl)-7-(6-ethyl-2-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
• SMILES: CCc1ccc(-c2cc(C(=O)N3CCN(c4ncc(F)cc4OC)CC3)cc3cc(C4=CCCN(C(=O)[C@H]5C[C@H]5C(=O)O)C4)n(CC4CC4)c23)c(C)n1
• InChI: InChI=1S/C41H45FN6O5/c1-4-30-9-10-31(24(2)44-30)32-17-28(39(49)46-14-12-45(13-15-46)38-36(53-3)19-29(42)21-43-38)16-27-18-35(48(37(27)32)22-25-7-8-25)26-6-5-11-47(23-26)40(50)33-20-34(33)41(51)52/h6,9-10,16-19,21,25,33-34H,4-5,7-8,11-15,20,22-23H2,1-3H3,(H,51,52)/t33-,34+/m0/s1
• InChIKey: RYIMNEGNJKNZQP-SZAHLOSFSA-N
• XLogP: 5.83
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.85
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[5-[1-(cyclopropylmethyl)-7-(6-ethyl-2-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,2S)-2-[5-[1-(cyclopropylmethyl)-7-(6-ethyl-2-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 177171659) is cis-(1R,2S)-2-[5-[1-(cyclopropylmethyl)-7-(6-ethyl-2-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,2S)-2-[5-[1-(cyclopropylmethyl)-7-(6-ethyl-2-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,2S)-2-[5-[1-(cyclopropylmethyl)-7-(6-ethyl-2-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid is CCc1ccc(-c2cc(C(=O)N3CCN(c4ncc(F)cc4OC)CC3)cc3cc(C4=CCCN(C(=O)[C@H]5C[C@H]5C(=O)O)C4)n(CC4CC4)c23)c(C)n1.

What is the InChIKey of cis-(1R,2S)-2-[5-[1-(cyclopropylmethyl)-7-(6-ethyl-2-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid?

The InChIKey is RYIMNEGNJKNZQP-SZAHLOSFSA-N. The full InChI is InChI=1S/C41H45FN6O5/c1-4-30-9-10-31(24(2)44-30)32-17-28(39(49)46-14-12-45(13-15-46)38-36(53-3)19-29(42)21-43-38)16-27-18-35(48(37(27)32)22-25-7-8-25)26-6-5-11-47(23-26)40(50)33-20-34(33)41(51)52/h6,9-10,16-19,21,25,33-34H,4-5,7-8,11-15,20,22-23H2,1-3H3,(H,51,52)/t33-,34+/m0/s1.

What are the key properties of cis-(1R,2S)-2-[5-[1-(cyclopropylmethyl)-7-(6-ethyl-2-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid?

cis-(1R,2S)-2-[5-[1-(cyclopropylmethyl)-7-(6-ethyl-2-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 720.85 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-[5-[1-(cyclopropylmethyl)-7-(6-ethyl-2-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 177171659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).