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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcis-(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
SMILESCCc1ccc(-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
InChIInChI=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
InChIKeyRYIMNEGNJKNZQP-SZAHLOSFSA-N
MW720.85 g/mol
LogP5.83
Rot. Bonds10
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).
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Sources
- PubChem CID 177171659 — identifiers, structure, computed properties (public domain)
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