12-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

C42H35F5N6O5 — CID 137387739

IUPAC12-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
SMILESO=C(Nc1c(F)cccc1C(F)(F)F)c1cc2c(o1)-c1ncc(F)cc1N(C(=O)c1ccc(NC(=O)c3cc4c(nc3N3CC5(CCOCC5)C3)CCC4)cc1)CC2
InChIInChI=1S/C42H35F5N6O5/c43-26-19-32-35(48-20-26)36-25(18-33(58-36)39(55)51-34-29(42(45,46)47)4-2-5-30(34)44)11-14-53(32)40(56)23-7-9-27(10-8-23)49-38(54)28-17-24-3-1-6-31(24)50-37(28)52-21-41(22-52)12-15-57-16-13-41/h2,4-5,7-10,17-20H,1,3,6,11-16,21-22H2,(H,49,54)(H,51,55)
InChIKeyFLHTYGBJDNLAPA-UHFFFAOYSA-N
MW798.77 g/mol
LogP7.85
Rot. Bonds6

About 12-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

12-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (PubChem CID 137387739) has the molecular formula C42H35F5N6O5 and a molecular weight of 798.77 g/mol. Its IUPAC name is 12-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.

Molecular Properties

Compound Name12-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
PubChem CID137387739
Molecular FormulaC42H35F5N6O5
Molecular Weight798.77 g/mol
Exact Mass798.26
IUPAC Name12-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
SMILESO=C(Nc1c(F)cccc1C(F)(F)F)c1cc2c(o1)-c1ncc(F)cc1N(C(=O)c1ccc(NC(=O)c3cc4c(nc3N3CC5(CCOCC5)C3)CCC4)cc1)CC2
InChIInChI=1S/C42H35F5N6O5/c43-26-19-32-35(48-20-26)36-25(18-33(58-36)39(55)51-34-29(42(45,46)47)4-2-5-30(34)44)11-14-53(32)40(56)23-7-9-27(10-8-23)49-38(54)28-17-24-3-1-6-31(24)50-37(28)52-21-41(22-52)12-15-57-16-13-41/h2,4-5,7-10,17-20H,1,3,6,11-16,21-22H2,(H,49,54)(H,51,55)
InChIKeyFLHTYGBJDNLAPA-UHFFFAOYSA-N
XLogP7.85
TPSA129.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.77
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 12-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The IUPAC name of 12-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (CID 137387739) is 12-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.
What is the SMILES notation for 12-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The canonical SMILES for 12-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is O=C(Nc1c(F)cccc1C(F)(F)F)c1cc2c(o1)-c1ncc(F)cc1N(C(=O)c1ccc(NC(=O)c3cc4c(nc3N3CC5(CCOCC5)C3)CCC4)cc1)CC2.
What is the InChIKey of 12-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The InChIKey is FLHTYGBJDNLAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35F5N6O5/c43-26-19-32-35(48-20-26)36-25(18-33(58-36)39(55)51-34-29(42(45,46)47)4-2-5-30(34)44)11-14-53(32)40(56)23-7-9-27(10-8-23)49-38(54)28-17-24-3-1-6-31(24)50-37(28)52-21-41(22-52)12-15-57-16-13-41/h2,4-5,7-10,17-20H,1,3,6,11-16,21-22H2,(H,49,54)(H,51,55).
What are the key properties of 12-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
12-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide has a molecular weight of 798.77 g/mol, XLogP of 7.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is sourced from PubChem (CID 137387739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).