4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine

C27H28F5N7O — CID 164521261

IUPAC4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine
SMILESFc1c(-c2cnccc2C(F)(F)F)ncc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(OCC34CCCN3CC(F)C4)nc12
InChIInChI=1S/C27H28F5N7O/c28-15-8-26(5-1-7-39(26)11-15)14-40-25-36-23-19(24(37-25)38-12-16-2-3-17(13-38)35-16)10-34-22(21(23)29)18-9-33-6-4-20(18)27(30,31)32/h4,6,9-10,15-17,35H,1-3,5,7-8,11-14H2/t15?,16-,17+,26?
InChIKeyBSGHADCAZUFVEC-ICPGKXJKSA-N
MW561.56 g/mol
LogP4.14
Rot. Bonds5

About 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine

4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine (PubChem CID 164521261) has the molecular formula C27H28F5N7O and a molecular weight of 561.56 g/mol. Its IUPAC name is 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine
PubChem CID164521261
Molecular FormulaC27H28F5N7O
Molecular Weight561.56 g/mol
Exact Mass561.23
IUPAC Name4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine
SMILESFc1c(-c2cnccc2C(F)(F)F)ncc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(OCC34CCCN3CC(F)C4)nc12
InChIInChI=1S/C27H28F5N7O/c28-15-8-26(5-1-7-39(26)11-15)14-40-25-36-23-19(24(37-25)38-12-16-2-3-17(13-38)35-16)10-34-22(21(23)29)18-9-33-6-4-20(18)27(30,31)32/h4,6,9-10,15-17,35H,1-3,5,7-8,11-14H2/t15?,16-,17+,26?
InChIKeyBSGHADCAZUFVEC-ICPGKXJKSA-N
XLogP4.14
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 170195238
7-(2-cyclobutylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine;dihydrochloride
CID 164521465
7-(8-chloronaphthalen-1-yl)-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]pyrimidine
CID 165162923
4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 164521564
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-7-[3-(trifluoromethyl)-4-pyridinyl]quinazoline
CID 175974676
3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-propan-2-ylphenol
CID 164521456
7-bromo-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]quinazoline
CID 162766210
2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-3-methylphenol
CID 164521926
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
8-cyclopropyl-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]-5,6-difluoronaphthalen-2-ol
CID 169228081
[3-chloro-5-[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]-4-(trifluoromethyl)phenyl] butanoate
CID 171064039
4-[4-(3,9-diazabicyclo[3.3.1]nonan-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 166069118

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine (CID 164521261) is 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine is Fc1c(-c2cnccc2C(F)(F)F)ncc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(OCC34CCCN3CC(F)C4)nc12.
What is the InChIKey of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine?
The InChIKey is BSGHADCAZUFVEC-ICPGKXJKSA-N. The full InChI is InChI=1S/C27H28F5N7O/c28-15-8-26(5-1-7-39(26)11-15)14-40-25-36-23-19(24(37-25)38-12-16-2-3-17(13-38)35-16)10-34-22(21(23)29)18-9-33-6-4-20(18)27(30,31)32/h4,6,9-10,15-17,35H,1-3,5,7-8,11-14H2/t15?,16-,17+,26?.
What are the key properties of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine?
4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine has a molecular weight of 561.56 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 164521261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).