1-[2-ethyl-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxy-5-methylpyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-1-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C37H42F6N6O3 — CID 170583577

IUPAC1-[2-ethyl-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxy-5-methylpyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-1-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCCc1c(F)ccc2cc(O)cc(-c3nc(C)c4c(N5CC(C)N(C(=O)C(F)(F)F)C(CC)C5)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1
InChIInChI=1S/C30H30F5N5O3.C7H12FN/c1-6-17-13-39(12-14(3)40(17)28(42)30(33,34)35)27-22-15(4)36-25(24(32)26(22)37-29(38-27)43-5)20-11-18(41)10-16-8-9-21(31)19(7-2)23(16)20;8-6-4-7-2-1-3-9(7)5-6/h8-11,14,17,41H,6-7,12-13H2,1-5H3;6-7H,1-5H2
InChIKeyYVWOHOJMMGEXTD-UHFFFAOYSA-N
MW732.77 g/mol
LogP7.28
Rot. Bonds5

About 1-[2-ethyl-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxy-5-methylpyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-1-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

1-[2-ethyl-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxy-5-methylpyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-1-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 170583577) has the molecular formula C37H42F6N6O3 and a molecular weight of 732.77 g/mol. Its IUPAC name is 1-[2-ethyl-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxy-5-methylpyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-1-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name1-[2-ethyl-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxy-5-methylpyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-1-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID170583577
Molecular FormulaC37H42F6N6O3
Molecular Weight732.77 g/mol
Exact Mass732.32
IUPAC Name1-[2-ethyl-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxy-5-methylpyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-1-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCCc1c(F)ccc2cc(O)cc(-c3nc(C)c4c(N5CC(C)N(C(=O)C(F)(F)F)C(CC)C5)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1
InChIInChI=1S/C30H30F5N5O3.C7H12FN/c1-6-17-13-39(12-14(3)40(17)28(42)30(33,34)35)27-22-15(4)36-25(24(32)26(22)37-29(38-27)43-5)20-11-18(41)10-16-8-9-21(31)19(7-2)23(16)20;8-6-4-7-2-1-3-9(7)5-6/h8-11,14,17,41H,6-7,12-13H2,1-5H3;6-7H,1-5H2
InChIKeyYVWOHOJMMGEXTD-UHFFFAOYSA-N
XLogP7.28
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.77
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-ethyl-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxy-5-methylpyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-1-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

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Related Compounds

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 156124864
US11453683, Example 314
CID 156124730
US11453683, Example 259
CID 156124940
US11453683, Example 441
CID 156125293
US20230279025, Example 468
CID 168679343
US20230339981, Example 138
CID 169314943
US20230339981, Example 97
CID 169314989
US20230339981, Example 163
CID 169314990
US20230339981, Example 24
CID 169315002
US20230339981, Example 27
CID 169315008
US20230339981, Example 75
CID 169315043
US20230339981, Example 64
CID 169315074

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxy-5-methylpyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-1-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of 1-[2-ethyl-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxy-5-methylpyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-1-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 170583577) is 1-[2-ethyl-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxy-5-methylpyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-1-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for 1-[2-ethyl-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxy-5-methylpyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-1-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for 1-[2-ethyl-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxy-5-methylpyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-1-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CCc1c(F)ccc2cc(O)cc(-c3nc(C)c4c(N5CC(C)N(C(=O)C(F)(F)F)C(CC)C5)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1.
What is the InChIKey of 1-[2-ethyl-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxy-5-methylpyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-1-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is YVWOHOJMMGEXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F5N5O3.C7H12FN/c1-6-17-13-39(12-14(3)40(17)28(42)30(33,34)35)27-22-15(4)36-25(24(32)26(22)37-29(38-27)43-5)20-11-18(41)10-16-8-9-21(31)19(7-2)23(16)20;8-6-4-7-2-1-3-9(7)5-6/h8-11,14,17,41H,6-7,12-13H2,1-5H3;6-7H,1-5H2.
What are the key properties of 1-[2-ethyl-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxy-5-methylpyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-1-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
1-[2-ethyl-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxy-5-methylpyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-1-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 732.77 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxy-5-methylpyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperazin-1-yl]-2,2,2-trifluoroethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 170583577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).