4-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one

C24H21F2N5O — CID 59558672

IUPAC4-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one
SMILESO=C1NC2(CC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccc(N4CC(F)(F)C4)nc2)cc1-3
InChIInChI=1S/C24H21F2N5O/c25-24(26)11-31(12-24)19-4-2-14(10-28-19)17-7-16-13(9-27-17)1-3-15-20-18(29-21(15)16)8-23(5-6-23)30-22(20)32/h2,4,7,9-10,29H,1,3,5-6,8,11-12H2,(H,30,32)
InChIKeyJMQCSYPSYRDVJM-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.51
Rot. Bonds2

About 4-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one

4-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one (PubChem CID 59558672) has the molecular formula C24H21F2N5O and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one.

Molecular Properties

Compound Name4-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one
PubChem CID59558672
Molecular FormulaC24H21F2N5O
Molecular Weight433.46 g/mol
Exact Mass433.17
IUPAC Name4-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one
SMILESO=C1NC2(CC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccc(N4CC(F)(F)C4)nc2)cc1-3
InChIInChI=1S/C24H21F2N5O/c25-24(26)11-31(12-24)19-4-2-14(10-28-19)17-7-16-13(9-27-17)1-3-15-20-18(29-21(15)16)8-23(5-6-23)30-22(20)32/h2,4,7,9-10,29H,1,3,5-6,8,11-12H2,(H,30,32)
InChIKeyJMQCSYPSYRDVJM-UHFFFAOYSA-N
XLogP3.51
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one with MolForge

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Related Compounds

4-(4-methoxyphenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one
CID 56683316
2-(4-methylpiperazin-1-yl)-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzonitrile
CID 59558449
4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one;4-(5-fluoro-3-pyridinyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one
CID 159815317
ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate
CID 59558357
N-[2-methyl-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide
CID 86300752
4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one
CID 162164131
4-[4-(3-hydroxy-3-methylbutyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one;4-(3-hydroxy-3-methylbut-1-ynyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16)-pentaene-14,1'-cyclopropane]-12-one
CID 158106602
N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)phenyl]prop-2-enamide
CID 86300751
(E)-N-[2-(4-methylpiperazin-1-yl)-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)phenyl]-3-[4-[6-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)-3-pyridinyl]-12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-14-yl]prop-2-enamide
CID 148841691
4-[[2-(1-hydroxyprop-2-enylamino)cyclopentyl]amino]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one
CID 138623043
2-[(1-aminocyclopropyl)methyl]-8-(6-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66684540
1'-methyl-4-(4-propylphenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 166461534

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one?
The IUPAC name of 4-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one (CID 59558672) is 4-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one.
What is the SMILES notation for 4-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one?
The canonical SMILES for 4-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one is O=C1NC2(CC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccc(N4CC(F)(F)C4)nc2)cc1-3.
What is the InChIKey of 4-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one?
The InChIKey is JMQCSYPSYRDVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O/c25-24(26)11-31(12-24)19-4-2-14(10-28-19)17-7-16-13(9-27-17)1-3-15-20-18(29-21(15)16)8-23(5-6-23)30-22(20)32/h2,4,7,9-10,29H,1,3,5-6,8,11-12H2,(H,30,32).
What are the key properties of 4-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one?
4-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one has a molecular weight of 433.46 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one is sourced from PubChem (CID 59558672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).