4-[2-[1-(2-amino-3-pyridinyl)ethyl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-fluoro-11-(trifluoromethyl)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C42H35F7N6O4 — CID 176664407

About 4-[2-[1-(2-amino-3-pyridinyl)ethyl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-fluoro-11-(trifluoromethyl)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[2-[1-(2-amino-3-pyridinyl)ethyl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-fluoro-11-(trifluoromethyl)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 176664407) has the molecular formula C42H35F7N6O4 and a molecular weight of 820.77 g/mol. Its IUPAC name is 4-[2-[1-(2-amino-3-pyridinyl)ethyl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-fluoro-11-(trifluoromethyl)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[1-(2-amino-3-pyridinyl)ethyl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-fluoro-11-(trifluoromethyl)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 176664407
• Molecular Formula: C42H35F7N6O4
• Molecular Weight: 820.77 g/mol
• Exact Mass: 820.26
• IUPAC Name: 4-[2-[1-(2-amino-3-pyridinyl)ethyl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-fluoro-11-(trifluoromethyl)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(C(F)(F)F)c4c5c(nc(OC[C@@]67CCCN6CC(=C(F)F)C7)nc5c3F)N(C(C)c3cccnc3N)C3COCC3CO4)c12
• InChI: InChI=1S/C42H35F7N6O4/c1-3-25-28(43)8-7-21-12-24(56)13-27(30(21)25)31-33(42(47,48)49)36-32-35(34(31)44)52-40(59-19-41-9-5-11-54(41)15-22(14-41)37(45)46)53-39(32)55(29-18-57-16-23(29)17-58-36)20(2)26-6-4-10-51-38(26)50/h1,4,6-8,10,12-13,20,23,29,56H,5,9,11,14-19H2,2H3,(H2,50,51)/t20?,23?,29?,41-/m0/s1
• InChIKey: YHNRCAPPHIJRAC-WBABQRFBSA-N
• XLogP: 8.15
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.77
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2-amino-3-pyridinyl)ethyl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-fluoro-11-(trifluoromethyl)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[2-[1-(2-amino-3-pyridinyl)ethyl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-fluoro-11-(trifluoromethyl)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 176664407) is 4-[2-[1-(2-amino-3-pyridinyl)ethyl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-fluoro-11-(trifluoromethyl)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[2-[1-(2-amino-3-pyridinyl)ethyl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-fluoro-11-(trifluoromethyl)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[2-[1-(2-amino-3-pyridinyl)ethyl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-fluoro-11-(trifluoromethyl)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(C(F)(F)F)c4c5c(nc(OC[C@@]67CCCN6CC(=C(F)F)C7)nc5c3F)N(C(C)c3cccnc3N)C3COCC3CO4)c12.

What is the InChIKey of 4-[2-[1-(2-amino-3-pyridinyl)ethyl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-fluoro-11-(trifluoromethyl)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is YHNRCAPPHIJRAC-WBABQRFBSA-N. The full InChI is InChI=1S/C42H35F7N6O4/c1-3-25-28(43)8-7-21-12-24(56)13-27(30(21)25)31-33(42(47,48)49)36-32-35(34(31)44)52-40(59-19-41-9-5-11-54(41)15-22(14-41)37(45)46)53-39(32)55(29-18-57-16-23(29)17-58-36)20(2)26-6-4-10-51-38(26)50/h1,4,6-8,10,12-13,20,23,29,56H,5,9,11,14-19H2,2H3,(H2,50,51)/t20?,23?,29?,41-/m0/s1.

What are the key properties of 4-[2-[1-(2-amino-3-pyridinyl)ethyl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-fluoro-11-(trifluoromethyl)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[2-[1-(2-amino-3-pyridinyl)ethyl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-fluoro-11-(trifluoromethyl)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 820.77 g/mol, XLogP of 8.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-(2-amino-3-pyridinyl)ethyl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-fluoro-11-(trifluoromethyl)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 176664407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).