4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol

C30H25F3N8O2 — CID 172854353

IUPAC4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
SMILESCn1ncc2[nH]c(COc3nc(N4C[C@H]5CC[C@@H](C4)N5)c4cnc(-c5cc(O)cc6ccc(F)c(F)c56)c(F)c4n3)cc21
InChIInChI=1S/C30H25F3N8O2/c1-40-23-7-17(37-22(23)10-35-40)13-43-30-38-28-20(29(39-30)41-11-15-3-4-16(12-41)36-15)9-34-27(26(28)33)19-8-18(42)6-14-2-5-21(31)25(32)24(14)19/h2,5-10,15-16,36-37,42H,3-4,11-13H2,1H3/t15-,16+
InChIKeyYMMXXROUQDBGAZ-IYBDPMFKSA-N
MW586.58 g/mol
LogP4.70
Rot. Bonds5

About 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol (PubChem CID 172854353) has the molecular formula C30H25F3N8O2 and a molecular weight of 586.58 g/mol. Its IUPAC name is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
PubChem CID172854353
Molecular FormulaC30H25F3N8O2
Molecular Weight586.58 g/mol
Exact Mass586.21
IUPAC Name4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
SMILESCn1ncc2[nH]c(COc3nc(N4C[C@H]5CC[C@@H](C4)N5)c4cnc(-c5cc(O)cc6ccc(F)c(F)c56)c(F)c4n3)cc21
InChIInChI=1S/C30H25F3N8O2/c1-40-23-7-17(37-22(23)10-35-40)13-43-30-38-28-20(29(39-30)41-11-15-3-4-16(12-41)36-15)9-34-27(26(28)33)19-8-18(42)6-14-2-5-21(31)25(32)24(14)19/h2,5-10,15-16,36-37,42H,3-4,11-13H2,1H3/t15-,16+
InChIKeyYMMXXROUQDBGAZ-IYBDPMFKSA-N
XLogP4.70
TPSA117.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.58
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol with MolForge

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Related Compounds

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 172788047
4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 172690036
4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 172828541
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 170186667
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 166535276
4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 172773929
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(3-methylbutoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 166536233
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(4-ethylpiperazin-1-yl)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 176679122
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 166535431
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane
CID 177366399
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3R,4S)-1,3,4-trimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 176883392
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methyl-4-methylidenepyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 171590940

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?
The IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol (CID 172854353) is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol.
What is the SMILES notation for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?
The canonical SMILES for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol is Cn1ncc2[nH]c(COc3nc(N4C[C@H]5CC[C@@H](C4)N5)c4cnc(-c5cc(O)cc6ccc(F)c(F)c56)c(F)c4n3)cc21.
What is the InChIKey of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?
The InChIKey is YMMXXROUQDBGAZ-IYBDPMFKSA-N. The full InChI is InChI=1S/C30H25F3N8O2/c1-40-23-7-17(37-22(23)10-35-40)13-43-30-38-28-20(29(39-30)41-11-15-3-4-16(12-41)36-15)9-34-27(26(28)33)19-8-18(42)6-14-2-5-21(31)25(32)24(14)19/h2,5-10,15-16,36-37,42H,3-4,11-13H2,1H3/t15-,16+.
What are the key properties of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol has a molecular weight of 586.58 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol is sourced from PubChem (CID 172854353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).