1-butyl-3-fluoropyrrolidine;5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C67H74ClF4N11O3 — CID 170572529

About 1-butyl-3-fluoropyrrolidine;5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

1-butyl-3-fluoropyrrolidine;5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 170572529) has the molecular formula C67H74ClF4N11O3 and a molecular weight of 1192.85 g/mol. Its IUPAC name is 1-butyl-3-fluoropyrrolidine;5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 1-butyl-3-fluoropyrrolidine;5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 170572529
• Molecular Formula: C67H74ClF4N11O3
• Molecular Weight: 1192.85 g/mol
• Exact Mass: 1191.56
• IUPAC Name: 1-butyl-3-fluoropyrrolidine;5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: CCCCN1CCC(F)C1.CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)cc(OC)nc4c3F)c12.Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(/C=C/C45CCCN4CCC5)nc3c2F)c2c(Cl)cccc2c1
• InChI: InChI=1S/C32H32ClFN6O.C27H26F2N4O2.C8H16FN/c33-25-5-1-4-19-14-22(41)15-23(27(19)25)29-28(34)30-24(16-35-29)31(39-17-20-6-7-21(18-39)36-20)38-26(37-30)8-11-32-9-2-12-40(32)13-3-10-32;1-3-18-21(28)7-4-14-8-17(34)9-19(24(14)18)26-25(29)27-20(11-30-26)22(10-23(32-27)35-2)33-12-15-5-6-16(13-33)31-15;1-2-3-5-10-6-4-8(9)7-10/h1,4-5,8,11,14-16,20-21,36,41H,2-3,6-7,9-10,12-13,17-18H2;4,7-11,15-16,31,34H,3,5-6,12-13H2,1-2H3;8H,2-7H2,1H3/b11-8+
• InChIKey: NYHOAIUGPLDEEX-OHENRDTHSA-N
• XLogP: 12.70
• TPSA: 151.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.85
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-fluoropyrrolidine;5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 1-butyl-3-fluoropyrrolidine;5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 170572529) is 1-butyl-3-fluoropyrrolidine;5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 1-butyl-3-fluoropyrrolidine;5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 1-butyl-3-fluoropyrrolidine;5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCCCN1CCC(F)C1.CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)cc(OC)nc4c3F)c12.Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(/C=C/C45CCCN4CCC5)nc3c2F)c2c(Cl)cccc2c1.

What is the InChIKey of 1-butyl-3-fluoropyrrolidine;5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The InChIKey is NYHOAIUGPLDEEX-OHENRDTHSA-N. The full InChI is InChI=1S/C32H32ClFN6O.C27H26F2N4O2.C8H16FN/c33-25-5-1-4-19-14-22(41)15-23(27(19)25)29-28(34)30-24(16-35-29)31(39-17-20-6-7-21(18-39)36-20)38-26(37-30)8-11-32-9-2-12-40(32)13-3-10-32;1-3-18-21(28)7-4-14-8-17(34)9-19(24(14)18)26-25(29)27-20(11-30-26)22(10-23(32-27)35-2)33-12-15-5-6-16(13-33)31-15;1-2-3-5-10-6-4-8(9)7-10/h1,4-5,8,11,14-16,20-21,36,41H,2-3,6-7,9-10,12-13,17-18H2;4,7-11,15-16,31,34H,3,5-6,12-13H2,1-2H3;8H,2-7H2,1H3/b11-8+;;.

What are the key properties of 1-butyl-3-fluoropyrrolidine;5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

1-butyl-3-fluoropyrrolidine;5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 1192.85 g/mol, XLogP of 12.70, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-fluoropyrrolidine;5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-1,6-naphthyridin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 170572529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).