1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-4-ol

C33H34F5N5O3 — CID 167468783

IUPAC1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-4-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC(O)C(F)(F)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H34F5N5O3/c1-2-21-24(35)5-4-18-12-20(44)13-22(26(18)21)28-27(36)29-23(15-39-28)30(42-10-6-25(45)33(37,38)8-11-42)41-31(40-29)46-17-32-7-3-9-43(32)16-19(34)14-32/h4-5,12-13,15,19,25,44-45H,2-3,6-11,14,16-17H2,1H3/t19-,25?,32+/m1/s1
InChIKeyIXEFDYAANFCIRI-NMWBEQNJSA-N
MW643.66 g/mol
LogP5.94
Rot. Bonds6

About 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-4-ol

1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-4-ol (PubChem CID 167468783) has the molecular formula C33H34F5N5O3 and a molecular weight of 643.66 g/mol. Its IUPAC name is 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-4-ol.

Molecular Properties

Compound Name1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-4-ol
PubChem CID167468783
Molecular FormulaC33H34F5N5O3
Molecular Weight643.66 g/mol
Exact Mass643.26
IUPAC Name1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-4-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC(O)C(F)(F)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H34F5N5O3/c1-2-21-24(35)5-4-18-12-20(44)13-22(26(18)21)28-27(36)29-23(15-39-28)30(42-10-6-25(45)33(37,38)8-11-42)41-31(40-29)46-17-32-7-3-9-43(32)16-19(34)14-32/h4-5,12-13,15,19,25,44-45H,2-3,6-11,14,16-17H2,1H3/t19-,25?,32+/m1/s1
InChIKeyIXEFDYAANFCIRI-NMWBEQNJSA-N
XLogP5.94
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.66
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-4-ol with MolForge

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Related Compounds

4-[4-(4,4-difluoro-5-methylazepan-1-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 175977220
(3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 167119885
5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octan-7-ol
CID 167468663
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 174329662
(1R,5S,6R,7S)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octane-6,7-diol
CID 175977223
4-[4-(8-azabicyclo[3.2.1]octan-8-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 171767091
(3R,6S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methylpiperidin-3-ol
CID 164535066
(1S,5R)-8-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171767088
8-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171767074
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 171767063
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,3-oxazinan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 171785925
(3R,5S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5-(trifluoromethyl)piperidin-3-ol
CID 167468758

Frequently Asked Questions

What is the IUPAC name of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-4-ol?
The IUPAC name of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-4-ol (CID 167468783) is 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-4-ol.
What is the SMILES notation for 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-4-ol?
The canonical SMILES for 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-4-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC(O)C(F)(F)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-4-ol?
The InChIKey is IXEFDYAANFCIRI-NMWBEQNJSA-N. The full InChI is InChI=1S/C33H34F5N5O3/c1-2-21-24(35)5-4-18-12-20(44)13-22(26(18)21)28-27(36)29-23(15-39-28)30(42-10-6-25(45)33(37,38)8-11-42)41-31(40-29)46-17-32-7-3-9-43(32)16-19(34)14-32/h4-5,12-13,15,19,25,44-45H,2-3,6-11,14,16-17H2,1H3/t19-,25?,32+/m1/s1.
What are the key properties of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-4-ol?
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-4-ol has a molecular weight of 643.66 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-4-ol is sourced from PubChem (CID 167468783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).