1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide

C26H22FN5O — CID 66905317

IUPAC1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide
SMILESCc1ccc2cc(C(=O)Nc3cnc4c(c3)nc3n4CCC3)n(Cc3cccc(F)c3)c2c1
InChIInChI=1S/C26H22FN5O/c1-16-7-8-18-12-23(32(22(18)10-16)15-17-4-2-5-19(27)11-17)26(33)29-20-13-21-25(28-14-20)31-9-3-6-24(31)30-21/h2,4-5,7-8,10-14H,3,6,9,15H2,1H3,(H,29,33)
InChIKeySCHANKIAXBHYPT-UHFFFAOYSA-N
MW439.49 g/mol
LogP5.08
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide

1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide (PubChem CID 66905317) has the molecular formula C26H22FN5O and a molecular weight of 439.49 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide
PubChem CID66905317
Molecular FormulaC26H22FN5O
Molecular Weight439.49 g/mol
Exact Mass439.18
IUPAC Name1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide
SMILESCc1ccc2cc(C(=O)Nc3cnc4c(c3)nc3n4CCC3)n(Cc3cccc(F)c3)c2c1
InChIInChI=1S/C26H22FN5O/c1-16-7-8-18-12-23(32(22(18)10-16)15-17-4-2-5-19(27)11-17)26(33)29-20-13-21-25(28-14-20)31-9-3-6-24(31)30-21/h2,4-5,7-8,10-14H,3,6,9,15H2,1H3,(H,29,33)
InChIKeySCHANKIAXBHYPT-UHFFFAOYSA-N
XLogP5.08
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide with MolForge

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Related Compounds

4-chloro-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide
CID 66905293
N-(5-amino-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 66905436
1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 90214685
N-[6-(azetidin-1-yl)-3-pyridinyl]-6-ethyl-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 57431512
1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-c]pyridine-2-carboxamide
CID 66845803
N-(2-chloropyrimidin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 86639061
1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide
CID 57431501
1-[(3-fluorophenyl)methyl]-5-methyl-N-(1-methylindol-5-yl)indole-2-carboxamide
CID 69130872
5-fluoro-1-[(3-methylphenyl)methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)indole-2-carboxamide
CID 66846526
1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 66845888
N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)-5-fluoro-1-(2-pyridin-3-ylethyl)indole-2-carboxamide
CID 24758066
5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]indole-2-carboxamide
CID 57431515

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide (CID 66905317) is 1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide is Cc1ccc2cc(C(=O)Nc3cnc4c(c3)nc3n4CCC3)n(Cc3cccc(F)c3)c2c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide?
The InChIKey is SCHANKIAXBHYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O/c1-16-7-8-18-12-23(32(22(18)10-16)15-17-4-2-5-19(27)11-17)26(33)29-20-13-21-25(28-14-20)31-9-3-6-24(31)30-21/h2,4-5,7-8,10-14H,3,6,9,15H2,1H3,(H,29,33).
What are the key properties of 1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide?
1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide is sourced from PubChem (CID 66905317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).