1-[3-cyano-1-(2-methyl-3-pyridinyl)indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea

C23H16F3N5O — CID 155412451

IUPAC1-[3-cyano-1-(2-methyl-3-pyridinyl)indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1ncccc1-n1cc(C#N)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C23H16F3N5O/c1-14-20(3-2-10-28-14)31-13-15(12-27)19-9-8-18(11-21(19)31)30-22(32)29-17-6-4-16(5-7-17)23(24,25)26/h2-11,13H,1H3,(H2,29,30,32)
InChIKeyIYJXPSHDGRUCKG-UHFFFAOYSA-N
MW435.41 g/mol
LogP5.87
Rot. Bonds3

About 1-[3-cyano-1-(2-methyl-3-pyridinyl)indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-cyano-1-(2-methyl-3-pyridinyl)indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 155412451) has the molecular formula C23H16F3N5O and a molecular weight of 435.41 g/mol. Its IUPAC name is 1-[3-cyano-1-(2-methyl-3-pyridinyl)indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-cyano-1-(2-methyl-3-pyridinyl)indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID155412451
Molecular FormulaC23H16F3N5O
Molecular Weight435.41 g/mol
Exact Mass435.13
IUPAC Name1-[3-cyano-1-(2-methyl-3-pyridinyl)indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1ncccc1-n1cc(C#N)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C23H16F3N5O/c1-14-20(3-2-10-28-14)31-13-15(12-27)19-9-8-18(11-21(19)31)30-22(32)29-17-6-4-16(5-7-17)23(24,25)26/h2-11,13H,1H3,(H2,29,30,32)
InChIKeyIYJXPSHDGRUCKG-UHFFFAOYSA-N
XLogP5.87
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dimethylindazol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 74763930
1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896183
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 68872500
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile
CID 142495144
1-(5-methyl-2-phenylpyrazol-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 56844199
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768
1-[4-(trifluoromethyl)phenyl]-3-[(1R,5S)-3-[3-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
CID 87651675
1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162930
N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 139824599
1-(3-cyano-2-pyridinyl)-3-phenylurea
CID 110472230
1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11305537

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-1-(2-methyl-3-pyridinyl)indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-cyano-1-(2-methyl-3-pyridinyl)indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 155412451) is 1-[3-cyano-1-(2-methyl-3-pyridinyl)indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-cyano-1-(2-methyl-3-pyridinyl)indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-cyano-1-(2-methyl-3-pyridinyl)indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1ncccc1-n1cc(C#N)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc21.
What is the InChIKey of 1-[3-cyano-1-(2-methyl-3-pyridinyl)indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is IYJXPSHDGRUCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O/c1-14-20(3-2-10-28-14)31-13-15(12-27)19-9-8-18(11-21(19)31)30-22(32)29-17-6-4-16(5-7-17)23(24,25)26/h2-11,13H,1H3,(H2,29,30,32).
What are the key properties of 1-[3-cyano-1-(2-methyl-3-pyridinyl)indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-cyano-1-(2-methyl-3-pyridinyl)indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 435.41 g/mol, XLogP of 5.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-1-(2-methyl-3-pyridinyl)indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 155412451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).