4-[(4R,7R)-11-chloro-16-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-1,6-difluoronaphthalen-2-amine

C38H34ClF5N6O — CID 176919684

About 4-[(4R,7R)-11-chloro-16-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-1,6-difluoronaphthalen-2-amine

4-[(4R,7R)-11-chloro-16-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-1,6-difluoronaphthalen-2-amine (PubChem CID 176919684) has the molecular formula C38H34ClF5N6O and a molecular weight of 721.17 g/mol. Its IUPAC name is 4-[(4R,7R)-11-chloro-16-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-1,6-difluoronaphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[(4R,7R)-11-chloro-16-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-1,6-difluoronaphthalen-2-amine
• PubChem CID: 176919684
• Molecular Formula: C38H34ClF5N6O
• Molecular Weight: 721.17 g/mol
• Exact Mass: 720.24
• IUPAC Name: 4-[(4R,7R)-11-chloro-16-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-1,6-difluoronaphthalen-2-amine
• SMILES: C#Cc1c(F)ccc2c(F)c(N)cc(-c3c(Cl)c4c5c(nc(OCC67CCCN6CC(=C(F)F)C7)nc5c3F)N3C[C@@H](CC)NC[C@H]3CC4=C)c12
• InChI: InChI=1S/C38H34ClF5N6O/c1-4-20-16-50-21(14-46-20)11-18(3)27-30-34(47-37(48-36(30)50)51-17-38-9-6-10-49(38)15-19(13-38)35(43)44)33(42)29(31(27)39)24-12-26(45)32(41)23-7-8-25(40)22(5-2)28(23)24/h2,7-8,12,20-21,46H,3-4,6,9-11,13-17,45H2,1H3/t20-,21-,38?/m1/s1
• InChIKey: YUEGLDQEGIUKDU-PJCVMKFHSA-N
• XLogP: 7.83
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.17
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7R)-11-chloro-16-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-1,6-difluoronaphthalen-2-amine?

The IUPAC name of 4-[(4R,7R)-11-chloro-16-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-1,6-difluoronaphthalen-2-amine (CID 176919684) is 4-[(4R,7R)-11-chloro-16-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-1,6-difluoronaphthalen-2-amine.

What is the SMILES notation for 4-[(4R,7R)-11-chloro-16-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-1,6-difluoronaphthalen-2-amine?

The canonical SMILES for 4-[(4R,7R)-11-chloro-16-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-1,6-difluoronaphthalen-2-amine is C#Cc1c(F)ccc2c(F)c(N)cc(-c3c(Cl)c4c5c(nc(OCC67CCCN6CC(=C(F)F)C7)nc5c3F)N3C[C@@H](CC)NC[C@H]3CC4=C)c12.

What is the InChIKey of 4-[(4R,7R)-11-chloro-16-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-1,6-difluoronaphthalen-2-amine?

The InChIKey is YUEGLDQEGIUKDU-PJCVMKFHSA-N. The full InChI is InChI=1S/C38H34ClF5N6O/c1-4-20-16-50-21(14-46-20)11-18(3)27-30-34(47-37(48-36(30)50)51-17-38-9-6-10-49(38)15-19(13-38)35(43)44)33(42)29(31(27)39)24-12-26(45)32(41)23-7-8-25(40)22(5-2)28(23)24/h2,7-8,12,20-21,46H,3-4,6,9-11,13-17,45H2,1H3/t20-,21-,38?/m1/s1.

What are the key properties of 4-[(4R,7R)-11-chloro-16-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-1,6-difluoronaphthalen-2-amine?

4-[(4R,7R)-11-chloro-16-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-1,6-difluoronaphthalen-2-amine has a molecular weight of 721.17 g/mol, XLogP of 7.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7R)-11-chloro-16-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-1,6-difluoronaphthalen-2-amine is sourced from PubChem (CID 176919684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).