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

C25H21F2N5O — CID 25183053

IUPAC5-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
SMILESO=C(Nc1ccc2c3n([nH]c1-2)CCCN3)c1cc2cc(F)ccc2n1Cc1cccc(F)c1
InChIInChI=1S/C25H21F2N5O/c26-17-4-1-3-15(11-17)14-31-21-8-5-18(27)12-16(21)13-22(31)25(33)29-20-7-6-19-23(20)30-32-10-2-9-28-24(19)32/h1,3-8,11-13,28,30H,2,9-10,14H2,(H,29,33)
InChIKeyRWZYANYWQUPQTL-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.27
Rot. Bonds4

About 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

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 (PubChem CID 25183053) has the molecular formula C25H21F2N5O and a molecular weight of 445.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID25183053
Molecular FormulaC25H21F2N5O
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC Name5-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
SMILESO=C(Nc1ccc2c3n([nH]c1-2)CCCN3)c1cc2cc(F)ccc2n1Cc1cccc(F)c1
InChIInChI=1S/C25H21F2N5O/c26-17-4-1-3-15(11-17)14-31-21-8-5-18(27)12-16(21)13-22(31)25(33)29-20-7-6-19-23(20)30-32-10-2-9-28-24(19)32/h1,3-8,11-13,28,30H,2,9-10,14H2,(H,29,33)
InChIKeyRWZYANYWQUPQTL-UHFFFAOYSA-N
XLogP5.27
TPSA66.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-(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-(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
1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid
CID 66850442
5-fluoro-1-[(3-fluorophenyl)methyl]-N-(6-oxo-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,12-trien-11-yl)indole-2-carboxamide
CID 25182726
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-hydroxyazetidin-1-yl)-3-pyridinyl]indole-2-carboxamide
CID 57431524
5-[(4-fluorobenzoyl)amino]-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 91634972
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccc2c3n([nH]c1-2)CCCN3)c1cc2cc(F)ccc2n1Cc1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is RWZYANYWQUPQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O/c26-17-4-1-3-15(11-17)14-31-21-8-5-18(27)12-16(21)13-22(31)25(33)29-20-7-6-19-23(20)30-32-10-2-9-28-24(19)32/h1,3-8,11-13,28,30H,2,9-10,14H2,(H,29,33).
What are the key properties of 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?
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 has a molecular weight of 445.47 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25183053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).