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

C25H20F2N6O — CID 66905436

IUPACN-(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
SMILESNC1CCn2c1nc1cc(NC(=O)c3cc4cc(F)ccc4n3Cc3cccc(F)c3)cnc12
InChIInChI=1S/C25H20F2N6O/c26-16-3-1-2-14(8-16)13-33-21-5-4-17(27)9-15(21)10-22(33)25(34)30-18-11-20-24(29-12-18)32-7-6-19(28)23(32)31-20/h1-5,8-12,19H,6-7,13,28H2,(H,30,34)
InChIKeyUXYXHNBHZOJCFA-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.37
Rot. Bonds4

About 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

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 (PubChem CID 66905436) has the molecular formula C25H20F2N6O and a molecular weight of 458.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID66905436
Molecular FormulaC25H20F2N6O
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC NameN-(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
SMILESNC1CCn2c1nc1cc(NC(=O)c3cc4cc(F)ccc4n3Cc3cccc(F)c3)cnc12
InChIInChI=1S/C25H20F2N6O/c26-16-3-1-2-14(8-16)13-33-21-5-4-17(27)9-15(21)10-22(33)25(34)30-18-11-20-24(29-12-18)32-7-6-19(28)23(32)31-20/h1-5,8-12,19H,6-7,13,28H2,(H,30,34)
InChIKeyUXYXHNBHZOJCFA-UHFFFAOYSA-N
XLogP4.37
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 57431491
5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]indole-2-carboxamide
CID 57431515
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
5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]indole-2-carboxamide
CID 57431524
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
5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
CID 57431513
5-fluoro-1-[(3-fluorophenyl)methyl]-N-(7-hydroxypyrrolo[2,3-b]pyridin-5-yl)indole-2-carboxamide
CID 66846286
5-fluoro-1-[(3-fluorophenyl)methyl]-N-(4-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)indole-2-carboxamide
CID 57431495
5-fluoro-1-[(3-methylphenyl)methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)indole-2-carboxamide
CID 66846526
N-(2-cyclopropyl-1-methylbenzimidazol-5-yl)-5-fluoro-1-(pyridin-4-ylmethyl)indole-2-carboxamide
CID 68694369
N-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 68929763

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1CCn2c1nc1cc(NC(=O)c3cc4cc(F)ccc4n3Cc3cccc(F)c3)cnc12.
What is the InChIKey of 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?
The InChIKey is UXYXHNBHZOJCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O/c26-16-3-1-2-14(8-16)13-33-21-5-4-17(27)9-15(21)10-22(33)25(34)30-18-11-20-24(29-12-18)32-7-6-19(28)23(32)31-20/h1-5,8-12,19H,6-7,13,28H2,(H,30,34).
What are the key properties of 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?
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 has a molecular weight of 458.47 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66905436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).