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

C25H21F2N5O — CID 25183051

IUPAC5-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
SMILESO=C(NC1=C2C(C=C1)NC1=NCCCN12)c1cc2cc(F)ccc2n1Cc1cccc(F)c1
InChIInChI=1S/C25H21F2N5O/c26-17-4-1-3-15(11-17)14-32-21-8-5-18(27)12-16(21)13-22(32)24(33)29-19-6-7-20-23(19)31-10-2-9-28-25(31)30-20/h1,3-8,11-13,20H,2,9-10,14H2,(H,28,30)(H,29,33)
InChIKeyQONWTCCZSCFPFU-UHFFFAOYSA-N
MW445.47 g/mol
LogP3.51
Rot. Bonds4

About 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

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 (PubChem CID 25183051) 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-(1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2,4,8-trien-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name5-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
PubChem CID25183051
Molecular FormulaC25H21F2N5O
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC Name5-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
SMILESO=C(NC1=C2C(C=C1)NC1=NCCCN12)c1cc2cc(F)ccc2n1Cc1cccc(F)c1
InChIInChI=1S/C25H21F2N5O/c26-17-4-1-3-15(11-17)14-32-21-8-5-18(27)12-16(21)13-22(32)24(33)29-19-6-7-20-23(19)31-10-2-9-28-25(31)30-20/h1,3-8,11-13,20H,2,9-10,14H2,(H,28,30)(H,29,33)
InChIKeyQONWTCCZSCFPFU-UHFFFAOYSA-N
XLogP3.51
TPSA61.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]indole-2-carboxamide
CID 57431515
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-(4-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)indole-2-carboxamide
CID 57431495
5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]indole-2-carboxamide
CID 57431524
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
5-fluoro-1-[(3-fluorophenyl)methyl]-N-(7-hydroxypyrrolo[2,3-b]pyridin-5-yl)indole-2-carboxamide
CID 66846286
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-(12-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide
CID 25182729
N-[6-(azetidin-1-yl)-3-pyridinyl]-5-[ethyl(dimethyl)silyl]-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 66850271
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-(1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2,4,8-trien-3-yl)indole-2-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC1=C2C(C=C1)NC1=NCCCN12)c1cc2cc(F)ccc2n1Cc1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is QONWTCCZSCFPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O/c26-17-4-1-3-15(11-17)14-32-21-8-5-18(27)12-16(21)13-22(32)24(33)29-19-6-7-20-23(19)31-10-2-9-28-25(31)30-20/h1,3-8,11-13,20H,2,9-10,14H2,(H,28,30)(H,29,33).
What are the key properties of 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?
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 has a molecular weight of 445.47 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25183051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).