2-[[2-(1,1-difluoroethyl)-5-[3-(4-propan-2-ylphenyl)-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-diene-7-carbonyl]-3-pyridinyl]oxy]acetamide

C29H33F2N5O3 — CID 176942402

IUPAC2-[[2-(1,1-difluoroethyl)-5-[3-(4-propan-2-ylphenyl)-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-diene-7-carbonyl]-3-pyridinyl]oxy]acetamide
SMILESCC(C)c1ccc(-n2nc3c4c2CCN(C(=O)c2cnc(C(C)(F)F)c(OCC(N)=O)c2)C4CCCC3)cc1
InChIInChI=1S/C29H33F2N5O3/c1-17(2)18-8-10-20(11-9-18)36-23-12-13-35(22-7-5-4-6-21(34-36)26(22)23)28(38)19-14-24(39-16-25(32)37)27(33-15-19)29(3,30)31/h8-11,14-15,17,22H,4-7,12-13,16H2,1-3H3,(H2,32,37)
InChIKeyOTSHNHQHHBNWEP-UHFFFAOYSA-N
MW537.61 g/mol
LogP4.83
Rot. Bonds7

About 2-[[2-(1,1-difluoroethyl)-5-[3-(4-propan-2-ylphenyl)-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-diene-7-carbonyl]-3-pyridinyl]oxy]acetamide

2-[[2-(1,1-difluoroethyl)-5-[3-(4-propan-2-ylphenyl)-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-diene-7-carbonyl]-3-pyridinyl]oxy]acetamide (PubChem CID 176942402) has the molecular formula C29H33F2N5O3 and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-[[2-(1,1-difluoroethyl)-5-[3-(4-propan-2-ylphenyl)-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-diene-7-carbonyl]-3-pyridinyl]oxy]acetamide.

Molecular Properties

Compound Name2-[[2-(1,1-difluoroethyl)-5-[3-(4-propan-2-ylphenyl)-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-diene-7-carbonyl]-3-pyridinyl]oxy]acetamide
PubChem CID176942402
Molecular FormulaC29H33F2N5O3
Molecular Weight537.61 g/mol
Exact Mass537.26
IUPAC Name2-[[2-(1,1-difluoroethyl)-5-[3-(4-propan-2-ylphenyl)-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-diene-7-carbonyl]-3-pyridinyl]oxy]acetamide
SMILESCC(C)c1ccc(-n2nc3c4c2CCN(C(=O)c2cnc(C(C)(F)F)c(OCC(N)=O)c2)C4CCCC3)cc1
InChIInChI=1S/C29H33F2N5O3/c1-17(2)18-8-10-20(11-9-18)36-23-12-13-35(22-7-5-4-6-21(34-36)26(22)23)28(38)19-14-24(39-16-25(32)37)27(33-15-19)29(3,30)31/h8-11,14-15,17,22H,4-7,12-13,16H2,1-3H3,(H2,32,37)
InChIKeyOTSHNHQHHBNWEP-UHFFFAOYSA-N
XLogP4.83
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(1,1-difluoroethyl)-5-[3-(4-propan-2-ylphenyl)-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-diene-7-carbonyl]-3-pyridinyl]oxy]acetamide with MolForge

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Related Compounds

2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]pyrazolo[1,5-a]pyridine-4-carboxamide
CID 138671187
US11597728, Example 186
CID 148455204
US11597728, Example 205
CID 168058594
US9926282, Example 141
CID 145995241
US9926282, Example 175
CID 145995272
US9926282, Example 176
CID 145995273
US9926282, Example 188
CID 145995284
58 5-((N-methyl-2-(4-(trifluoromethoxy)phenoxy)acetamido)methyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 170752804
62 5-((N-methyl-2-(4-(trifluoromethyl)phenoxy)acetamido)methyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 170752864
59 5-((N-isopropyl-2-(4-(trifluoromethoxy)phenoxy)acetamido)methyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 170752902
1-(5-(4-amino-6-(trifluoromethyl) nicotinoyl)-2-(4-cyclopropyl-2-(difluoromethoxy)phenyl)-2,3,4,5,5a,6,8,9-octahydro-7H-1,2,5,7-tetraazabenzo[cd]azulen-7-yl)prop-2-en-1-one
CID 176317123
1-(5-(5-(azetidin-3-yloxy)-6-(trifluoromethyl) nicotinoyl)-2-(4-isopropylphenyl)-2,3,4,5,5a,6,8,9-octahydro-7H-1,2,5,7-tetraazabenzo[cd]azulen-7-yl)prop-2-en-1-one
CID 176317214

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1-difluoroethyl)-5-[3-(4-propan-2-ylphenyl)-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-diene-7-carbonyl]-3-pyridinyl]oxy]acetamide?
The IUPAC name of 2-[[2-(1,1-difluoroethyl)-5-[3-(4-propan-2-ylphenyl)-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-diene-7-carbonyl]-3-pyridinyl]oxy]acetamide (CID 176942402) is 2-[[2-(1,1-difluoroethyl)-5-[3-(4-propan-2-ylphenyl)-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-diene-7-carbonyl]-3-pyridinyl]oxy]acetamide.
What is the SMILES notation for 2-[[2-(1,1-difluoroethyl)-5-[3-(4-propan-2-ylphenyl)-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-diene-7-carbonyl]-3-pyridinyl]oxy]acetamide?
The canonical SMILES for 2-[[2-(1,1-difluoroethyl)-5-[3-(4-propan-2-ylphenyl)-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-diene-7-carbonyl]-3-pyridinyl]oxy]acetamide is CC(C)c1ccc(-n2nc3c4c2CCN(C(=O)c2cnc(C(C)(F)F)c(OCC(N)=O)c2)C4CCCC3)cc1.
What is the InChIKey of 2-[[2-(1,1-difluoroethyl)-5-[3-(4-propan-2-ylphenyl)-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-diene-7-carbonyl]-3-pyridinyl]oxy]acetamide?
The InChIKey is OTSHNHQHHBNWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O3/c1-17(2)18-8-10-20(11-9-18)36-23-12-13-35(22-7-5-4-6-21(34-36)26(22)23)28(38)19-14-24(39-16-25(32)37)27(33-15-19)29(3,30)31/h8-11,14-15,17,22H,4-7,12-13,16H2,1-3H3,(H2,32,37).
What are the key properties of 2-[[2-(1,1-difluoroethyl)-5-[3-(4-propan-2-ylphenyl)-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-diene-7-carbonyl]-3-pyridinyl]oxy]acetamide?
2-[[2-(1,1-difluoroethyl)-5-[3-(4-propan-2-ylphenyl)-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-diene-7-carbonyl]-3-pyridinyl]oxy]acetamide has a molecular weight of 537.61 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,1-difluoroethyl)-5-[3-(4-propan-2-ylphenyl)-2,3,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13)-diene-7-carbonyl]-3-pyridinyl]oxy]acetamide is sourced from PubChem (CID 176942402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).