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

C27H21ClF6N4O3 — CID 175977386

IUPAC5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2ncc3c(OCC(F)(F)F)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)c(F)ccc2c1
InChIInChI=1S/C27H21ClF6N4O3/c28-20-18(30)3-2-13-6-15(39)7-16(19(13)20)22-21(31)23-17(9-35-22)24(40-12-27(32,33)34)37-25(36-23)41-11-26-4-1-5-38(26)10-14(29)8-26/h2-3,6-7,9,14,39H,1,4-5,8,10-12H2/t14-,26+/m1/s1
InChIKeyYCRKFGBERTXMDS-PTFIGZPYSA-N
MW598.93 g/mol
LogP6.38
Rot. Bonds6

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

5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 175977386) has the molecular formula C27H21ClF6N4O3 and a molecular weight of 598.93 g/mol. Its IUPAC name is 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID175977386
Molecular FormulaC27H21ClF6N4O3
Molecular Weight598.93 g/mol
Exact Mass598.12
IUPAC Name5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2ncc3c(OCC(F)(F)F)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)c(F)ccc2c1
InChIInChI=1S/C27H21ClF6N4O3/c28-20-18(30)3-2-13-6-15(39)7-16(19(13)20)22-21(31)23-17(9-35-22)24(40-12-27(32,33)34)37-25(36-23)41-11-26-4-1-5-38(26)10-14(29)8-26/h2-3,6-7,9,14,39H,1,4-5,8,10-12H2/t14-,26+/m1/s1
InChIKeyYCRKFGBERTXMDS-PTFIGZPYSA-N
XLogP6.38
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.93
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 164535490
7-(8-ethyl-7-fluoro-3-methoxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine
CID 175977316
8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-yl-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine
CID 175977921
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184876
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170439123
[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]oxy-tri(propan-2-yl)silane
CID 164535214
5,6-difluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(8-hydroxyimino-3-azabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 172553517
5-ethynyl-6-fluoro-4-[8-fluoro-4-(8-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184856
(3aR,6aS)-2-[7-(8-ethynyl-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-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 170956942
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2R)-2-hydroxy-2-methylcyclopropyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184455
4-[4-cyclopentylsulfanyl-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-ethynyl-6-fluoronaphthalen-2-ol
CID 169184761
4-[4-[(1R,5S)-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-ethynyl-6-fluoronaphthalen-2-ol
CID 162369732

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 175977386) is 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is Oc1cc(-c2ncc3c(OCC(F)(F)F)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)c(F)ccc2c1.
What is the InChIKey of 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is YCRKFGBERTXMDS-PTFIGZPYSA-N. The full InChI is InChI=1S/C27H21ClF6N4O3/c28-20-18(30)3-2-13-6-15(39)7-16(19(13)20)22-21(31)23-17(9-35-22)24(40-12-27(32,33)34)37-25(36-23)41-11-26-4-1-5-38(26)10-14(29)8-26/h2-3,6-7,9,14,39H,1,4-5,8,10-12H2/t14-,26+/m1/s1.
What are the key properties of 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 598.93 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 175977386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).