1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)

C63H61F9N12O3 — CID 158359908

IUPAC1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(C3=CCCCC3)cc12.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(C3CCCCC3)cc12.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(C3CCCCC3)cc12
InChIInChI=1S/2C21H21F3N4O.C21H19F3N4O/c3*22-21(23,24)15-6-8-16(9-7-15)27-20(29)28-18-12-26-19-17(18)10-14(11-25-19)13-4-2-1-3-5-13/h2*6-13H,1-5H2,(H,25,26)(H2,27,28,29);4,6-12H,1-3,5H2,(H,25,26)(H2,27,28,29)
InChIKeyGTINFLUQRPYUPS-UHFFFAOYSA-N
MW1205.24 g/mol
LogP18.73
Rot. Bonds9

About 1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)

1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea) (PubChem CID 158359908) has the molecular formula C63H61F9N12O3 and a molecular weight of 1205.24 g/mol. Its IUPAC name is 1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea).

Molecular Properties

Compound Name1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)
PubChem CID158359908
Molecular FormulaC63H61F9N12O3
Molecular Weight1205.24 g/mol
Exact Mass1204.48
IUPAC Name1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(C3=CCCCC3)cc12.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(C3CCCCC3)cc12.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(C3CCCCC3)cc12
InChIInChI=1S/2C21H21F3N4O.C21H19F3N4O/c3*22-21(23,24)15-6-8-16(9-7-15)27-20(29)28-18-12-26-19-17(18)10-14(11-25-19)13-4-2-1-3-5-13/h2*6-13H,1-5H2,(H,25,26)(H2,27,28,29);4,6-12H,1-3,5H2,(H,25,26)(H2,27,28,29)
InChIKeyGTINFLUQRPYUPS-UHFFFAOYSA-N
XLogP18.73
TPSA209.43 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.24
LogP ≤ 518.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

Analyze 1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea) with MolForge

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Related Compounds

1-[4-[1-ethyl-4-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
CID 46888385
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1-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 67986346
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1-(3-(5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl)-3-(2-fluoro-4-(trifluoromethyl)phenyl)urea
CID 45266936
1-(2-fluoro-4-(trifluoromethyl)phenyl)-3-(3-(5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl)urea
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CID 45270367
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CID 72725029
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CID 76317482

Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)?
The IUPAC name of 1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea) (CID 158359908) is 1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea).
What is the SMILES notation for 1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)?
The canonical SMILES for 1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea) is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(C3=CCCCC3)cc12.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(C3CCCCC3)cc12.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(C3CCCCC3)cc12.
What is the InChIKey of 1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)?
The InChIKey is GTINFLUQRPYUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H21F3N4O.C21H19F3N4O/c3*22-21(23,24)15-6-8-16(9-7-15)27-20(29)28-18-12-26-19-17(18)10-14(11-25-19)13-4-2-1-3-5-13/h2*6-13H,1-5H2,(H,25,26)(H2,27,28,29);4,6-12H,1-3,5H2,(H,25,26)(H2,27,28,29).
What are the key properties of 1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)?
1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea) has a molecular weight of 1205.24 g/mol, XLogP of 18.73, 9 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea) is sourced from PubChem (CID 158359908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).