N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxamide

C26H18F3N5O2 — CID 135474816

IUPACN-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxamide
SMILESO=C1NN=Cc2c(-c3ccccc3)[nH]c3cc(NC(=O)C4CC4c4ccc(C(F)(F)F)nc4)cc1c23
InChIInChI=1S/C26H18F3N5O2/c27-26(28,29)21-7-6-14(11-30-21)16-10-17(16)24(35)32-15-8-18-22-19(12-31-34-25(18)36)23(33-20(22)9-15)13-4-2-1-3-5-13/h1-9,11-12,16-17,33H,10H2,(H,32,35)(H,34,36)
InChIKeyMBCPUVFTOAVXSG-UHFFFAOYSA-N
MW489.46 g/mol
LogP5.07
Rot. Bonds4

About N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxamide

N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 135474816) has the molecular formula C26H18F3N5O2 and a molecular weight of 489.46 g/mol. Its IUPAC name is N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxamide
PubChem CID135474816
Molecular FormulaC26H18F3N5O2
Molecular Weight489.46 g/mol
Exact Mass489.14
IUPAC NameN-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxamide
SMILESO=C1NN=Cc2c(-c3ccccc3)[nH]c3cc(NC(=O)C4CC4c4ccc(C(F)(F)F)nc4)cc1c23
InChIInChI=1S/C26H18F3N5O2/c27-26(28,29)21-7-6-14(11-30-21)16-10-17(16)24(35)32-15-8-18-22-19(12-31-34-25(18)36)23(33-20(22)9-15)13-4-2-1-3-5-13/h1-9,11-12,16-17,33H,10H2,(H,32,35)(H,34,36)
InChIKeyMBCPUVFTOAVXSG-UHFFFAOYSA-N
XLogP5.07
TPSA99.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

PF-477736
CID 135565545
(2R)-2-amino-2-cyclohexyl-N-[2-(1-methylpyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.0^{4,13]trideca-1(12),2,4,6,8(13)-pentaen-6-yl]acetamide
CID 135984730
3-(1H-indol-3-yl)-4-[5-(4-prop-2-enoylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 150773469
N-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-N-methyl-4-(trifluoromethyl)anilino]propyl]prop-2-enamide
CID 155564952
N'-[(1E)-6-(propan-2-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-ylidene]pyridine-4-carbohydrazide
CID 135470905
4-amino-N'-[(1E)-1H-indol-3-ylmethylene]benzohydrazide
CID 135786406
N-(2-(6-oxo-6,7,8,9-tetrahydro-3H-pyrrolo[3,2-f]isoquinolin-1-yl)ethyl)isonicotinamide
CID 24852124
N-(2-(6-oxo-6,7,8,9-tetrahydro-3H-pyrrolo[3,2-f]isoquinolin-1-yl)ethyl)piperidine-4-carboxamide
CID 45273550
3-(1H-Indol-3-yl)-4-(5-piperazin-1-yl-2-trifluoromethyl-phenyl)-pyrrole-2,5-dione
CID 50994285
3-[4-(Dimethylamino)phenyl]-11-fluoro-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one
CID 136242901
2-(cyclopropanecarbonyl)-2,3,4,9-tetrahydro-2,4, 9,10-tetraazacyclohepta[def]fluoren-8(1H)-one
CID 136242917
2-(cyclopropanecarbonyl)-6-fluoro-2,3,4,9-tetrahydro-2,4,9,10-tetraazacyclohepta[def]fluoren-8(1H)-one
CID 136242918

Frequently Asked Questions

What is the IUPAC name of N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxamide (CID 135474816) is N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxamide is O=C1NN=Cc2c(-c3ccccc3)[nH]c3cc(NC(=O)C4CC4c4ccc(C(F)(F)F)nc4)cc1c23.
What is the InChIKey of N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is MBCPUVFTOAVXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O2/c27-26(28,29)21-7-6-14(11-30-21)16-10-17(16)24(35)32-15-8-18-22-19(12-31-34-25(18)36)23(33-20(22)9-15)13-4-2-1-3-5-13/h1-9,11-12,16-17,33H,10H2,(H,32,35)(H,34,36).
What are the key properties of N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxamide?
N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 489.46 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135474816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).