9-[6-[3-(4,4-difluoropiperidin-1-yl)propoxy]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]

C29H32F3N5O2 — CID 175923175

IUPAC9-[6-[3-(4,4-difluoropiperidin-1-yl)propoxy]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]
SMILESCN1CN2c3c1cnc1cc(F)c(-c4ccc(OCCCN5CCC(F)(F)CC5)nc4)c(c31)OCC21CCC1
InChIInChI=1S/C29H32F3N5O2/c1-35-18-37-26-22(35)16-33-21-14-20(30)24(27(25(21)26)39-17-28(37)6-2-7-28)19-4-5-23(34-15-19)38-13-3-10-36-11-8-29(31,32)9-12-36/h4-5,14-16H,2-3,6-13,17-18H2,1H3
InChIKeyAHUFWEYHZAHLMV-UHFFFAOYSA-N
MW539.60 g/mol
LogP5.46
Rot. Bonds6

About 9-[6-[3-(4,4-difluoropiperidin-1-yl)propoxy]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]

9-[6-[3-(4,4-difluoropiperidin-1-yl)propoxy]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane] (PubChem CID 175923175) has the molecular formula C29H32F3N5O2 and a molecular weight of 539.60 g/mol. Its IUPAC name is 9-[6-[3-(4,4-difluoropiperidin-1-yl)propoxy]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane].

Molecular Properties

Compound Name9-[6-[3-(4,4-difluoropiperidin-1-yl)propoxy]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]
PubChem CID175923175
Molecular FormulaC29H32F3N5O2
Molecular Weight539.60 g/mol
Exact Mass539.25
IUPAC Name9-[6-[3-(4,4-difluoropiperidin-1-yl)propoxy]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]
SMILESCN1CN2c3c1cnc1cc(F)c(-c4ccc(OCCCN5CCC(F)(F)CC5)nc4)c(c31)OCC21CCC1
InChIInChI=1S/C29H32F3N5O2/c1-35-18-37-26-22(35)16-33-21-14-20(30)24(27(25(21)26)39-17-28(37)6-2-7-28)19-4-5-23(34-15-19)38-13-3-10-36-11-8-29(31,32)9-12-36/h4-5,14-16H,2-3,6-13,17-18H2,1H3
InChIKeyAHUFWEYHZAHLMV-UHFFFAOYSA-N
XLogP5.46
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-[6-[3-(4,4-difluoropiperidin-1-yl)propoxy]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane] with MolForge

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Related Compounds

10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one
CID 163217838
6-[(dimethylamino)methyl]-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
CID 170104960
10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one
CID 170106326
9-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-10-fluoro-6-(4-fluorophenyl)-2-methyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
CID 163217827
3-cyclopropyl-7-fluoro-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one
CID 166645391
9-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one
CID 170105370
1-ethyl-3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146482034
7-fluoro-3-methyl-8-[6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-3-pyridinyl]-1-propan-2-ylimidazo[4,5-c]cinnolin-2-one
CID 151524519
3-[[5-[7-fluoro-1-[(1S,3S)-3-methoxycyclopentyl]-3-methyl-2H-imidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
CID 140759264
8'-(6-fluoro-3-pyridinyl)-3'-methyl-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methane;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 163439638
2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one
CID 163217909
7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-1,2,3,4-tetrahydro-2,6-naphthyridine
CID 15983704

Frequently Asked Questions

What is the IUPAC name of 9-[6-[3-(4,4-difluoropiperidin-1-yl)propoxy]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]?
The IUPAC name of 9-[6-[3-(4,4-difluoropiperidin-1-yl)propoxy]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane] (CID 175923175) is 9-[6-[3-(4,4-difluoropiperidin-1-yl)propoxy]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane].
What is the SMILES notation for 9-[6-[3-(4,4-difluoropiperidin-1-yl)propoxy]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]?
The canonical SMILES for 9-[6-[3-(4,4-difluoropiperidin-1-yl)propoxy]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane] is CN1CN2c3c1cnc1cc(F)c(-c4ccc(OCCCN5CCC(F)(F)CC5)nc4)c(c31)OCC21CCC1.
What is the InChIKey of 9-[6-[3-(4,4-difluoropiperidin-1-yl)propoxy]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]?
The InChIKey is AHUFWEYHZAHLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O2/c1-35-18-37-26-22(35)16-33-21-14-20(30)24(27(25(21)26)39-17-28(37)6-2-7-28)19-4-5-23(34-15-19)38-13-3-10-36-11-8-29(31,32)9-12-36/h4-5,14-16H,2-3,6-13,17-18H2,1H3.
What are the key properties of 9-[6-[3-(4,4-difluoropiperidin-1-yl)propoxy]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]?
9-[6-[3-(4,4-difluoropiperidin-1-yl)propoxy]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane] has a molecular weight of 539.60 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[3-(4,4-difluoropiperidin-1-yl)propoxy]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane] is sourced from PubChem (CID 175923175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).