5-fluoro-1-[(3-fluorophenyl)methyl]-N-(12-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide

C31H25F2N5O — CID 25182729

IUPAC5-fluoro-1-[(3-fluorophenyl)methyl]-N-(12-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide
SMILESO=C(NC1=CCn2c1nc1c2N(c2ccccc2)CCC1)c1cc2cc(F)ccc2n1Cc1cccc(F)c1
InChIInChI=1S/C31H25F2N5O/c32-22-7-4-6-20(16-22)19-38-27-12-11-23(33)17-21(27)18-28(38)30(39)35-25-13-15-37-29(25)34-26-10-5-14-36(31(26)37)24-8-2-1-3-9-24/h1-4,6-9,11-13,16-18H,5,10,14-15,19H2,(H,35,39)
InChIKeyMAMXPVXCUYDFKT-UHFFFAOYSA-N
MW521.57 g/mol
LogP6.03
Rot. Bonds5

About 5-fluoro-1-[(3-fluorophenyl)methyl]-N-(12-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide

5-fluoro-1-[(3-fluorophenyl)methyl]-N-(12-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide (PubChem CID 25182729) has the molecular formula C31H25F2N5O and a molecular weight of 521.57 g/mol. Its IUPAC name is 5-fluoro-1-[(3-fluorophenyl)methyl]-N-(12-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-1-[(3-fluorophenyl)methyl]-N-(12-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide
PubChem CID25182729
Molecular FormulaC31H25F2N5O
Molecular Weight521.57 g/mol
Exact Mass521.20
IUPAC Name5-fluoro-1-[(3-fluorophenyl)methyl]-N-(12-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide
SMILESO=C(NC1=CCn2c1nc1c2N(c2ccccc2)CCC1)c1cc2cc(F)ccc2n1Cc1cccc(F)c1
InChIInChI=1S/C31H25F2N5O/c32-22-7-4-6-20(16-22)19-38-27-12-11-23(33)17-21(27)18-28(38)30(39)35-25-13-15-37-29(25)34-26-10-5-14-36(31(26)37)24-8-2-1-3-9-24/h1-4,6-9,11-13,16-18H,5,10,14-15,19H2,(H,35,39)
InChIKeyMAMXPVXCUYDFKT-UHFFFAOYSA-N
XLogP6.03
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-1-[(3-fluorophenyl)methyl]-N-(12-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide with MolForge

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Related Compounds

6-ethyl-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide
CID 25183484
5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
CID 57431513
5-fluoro-1-[(3-fluorophenyl)methyl]-N-(4-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)indole-2-carboxamide
CID 57431495
5-fluoro-1-[(3-fluorophenyl)methyl]-N-(1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2,4,8-trien-3-yl)indole-2-carboxamide
CID 25183051
5-fluoro-1-[(3-fluorophenyl)methyl]-N-(2,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,7-tetraen-3-yl)indole-2-carboxamide
CID 25182888
N-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 68929763
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-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]indole-2-carboxamide
CID 57431515
5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]indole-2-carboxamide
CID 57431524
N-[6-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 57431491
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
5-fluoro-1-[(3-fluorophenyl)methyl]-N-(7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,3,5-trien-5-yl)indole-2-carboxamide
CID 25183053

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(3-fluorophenyl)methyl]-N-(12-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide?
The IUPAC name of 5-fluoro-1-[(3-fluorophenyl)methyl]-N-(12-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide (CID 25182729) is 5-fluoro-1-[(3-fluorophenyl)methyl]-N-(12-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide.
What is the SMILES notation for 5-fluoro-1-[(3-fluorophenyl)methyl]-N-(12-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide?
The canonical SMILES for 5-fluoro-1-[(3-fluorophenyl)methyl]-N-(12-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide is O=C(NC1=CCn2c1nc1c2N(c2ccccc2)CCC1)c1cc2cc(F)ccc2n1Cc1cccc(F)c1.
What is the InChIKey of 5-fluoro-1-[(3-fluorophenyl)methyl]-N-(12-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide?
The InChIKey is MAMXPVXCUYDFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N5O/c32-22-7-4-6-20(16-22)19-38-27-12-11-23(33)17-21(27)18-28(38)30(39)35-25-13-15-37-29(25)34-26-10-5-14-36(31(26)37)24-8-2-1-3-9-24/h1-4,6-9,11-13,16-18H,5,10,14-15,19H2,(H,35,39).
What are the key properties of 5-fluoro-1-[(3-fluorophenyl)methyl]-N-(12-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide?
5-fluoro-1-[(3-fluorophenyl)methyl]-N-(12-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(3-fluorophenyl)methyl]-N-(12-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide is sourced from PubChem (CID 25182729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).