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

C25H19F2N5O — CID 25182888

IUPAC5-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
SMILESO=C(Nc1ccc2nc3c(n12)=CCNC3)c1cc2cc(F)ccc2n1Cc1cccc(F)c1
InChIInChI=1S/C25H19F2N5O/c26-17-3-1-2-15(10-17)14-31-20-5-4-18(27)11-16(20)12-22(31)25(33)30-24-7-6-23-29-19-13-28-9-8-21(19)32(23)24/h1-8,10-12,28H,9,13-14H2,(H,30,33)
InChIKeyFXKJJEFSZJWVAB-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.47
Rot. Bonds4

About 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

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 (PubChem CID 25182888) has the molecular formula C25H19F2N5O and a molecular weight of 443.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID25182888
Molecular FormulaC25H19F2N5O
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name5-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
SMILESO=C(Nc1ccc2nc3c(n12)=CCNC3)c1cc2cc(F)ccc2n1Cc1cccc(F)c1
InChIInChI=1S/C25H19F2N5O/c26-17-3-1-2-15(10-17)14-31-20-5-4-18(27)11-16(20)12-22(31)25(33)30-24-7-6-23-29-19-13-28-9-8-21(19)32(23)24/h1-8,10-12,28H,9,13-14H2,(H,30,33)
InChIKeyFXKJJEFSZJWVAB-UHFFFAOYSA-N
XLogP3.47
TPSA63.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 68929763
5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
CID 57431513
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-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
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-(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
5-[(4-fluorobenzoyl)amino]-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 91634972
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccc2nc3c(n12)=CCNC3)c1cc2cc(F)ccc2n1Cc1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is FXKJJEFSZJWVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5O/c26-17-3-1-2-15(10-17)14-31-20-5-4-18(27)11-16(20)12-22(31)25(33)30-24-7-6-23-29-19-13-28-9-8-21(19)32(23)24/h1-8,10-12,28H,9,13-14H2,(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 443.46 g/mol, XLogP of 3.47, 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-(2,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,7-tetraen-3-yl)indole-2-carboxamide is sourced from PubChem (CID 25182888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).