1-(5-chloro-1H-indol-3-yl)-3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]urea;1-(4,4-difluorocyclohexyl)imidazol-4-amine

C27H31ClF4N8O — CID 156565977

IUPAC1-(5-chloro-1H-indol-3-yl)-3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]urea;1-(4,4-difluorocyclohexyl)imidazol-4-amine
SMILESNc1cn(C2CCC(F)(F)CC2)cn1.O=C(Nc1cn(C2CCC(F)(F)CC2)cn1)Nc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H18ClF2N5O.C9H13F2N3/c19-11-1-2-14-13(7-11)15(8-22-14)24-17(27)25-16-9-26(10-23-16)12-3-5-18(20,21)6-4-12;10-9(11)3-1-7(2-4-9)14-5-8(12)13-6-14/h1-2,7-10,12,22H,3-6H2,(H2,24,25,27);5-7H,1-4,12H2
InChIKeyAPKMYENGHNZWMY-UHFFFAOYSA-N
MW595.05 g/mol
LogP7.63
Rot. Bonds4

About 1-(5-chloro-1H-indol-3-yl)-3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]urea;1-(4,4-difluorocyclohexyl)imidazol-4-amine

1-(5-chloro-1H-indol-3-yl)-3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]urea;1-(4,4-difluorocyclohexyl)imidazol-4-amine (PubChem CID 156565977) has the molecular formula C27H31ClF4N8O and a molecular weight of 595.05 g/mol. Its IUPAC name is 1-(5-chloro-1H-indol-3-yl)-3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]urea;1-(4,4-difluorocyclohexyl)imidazol-4-amine.

Molecular Properties

Compound Name1-(5-chloro-1H-indol-3-yl)-3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]urea;1-(4,4-difluorocyclohexyl)imidazol-4-amine
PubChem CID156565977
Molecular FormulaC27H31ClF4N8O
Molecular Weight595.05 g/mol
Exact Mass594.22
IUPAC Name1-(5-chloro-1H-indol-3-yl)-3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]urea;1-(4,4-difluorocyclohexyl)imidazol-4-amine
SMILESNc1cn(C2CCC(F)(F)CC2)cn1.O=C(Nc1cn(C2CCC(F)(F)CC2)cn1)Nc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H18ClF2N5O.C9H13F2N3/c19-11-1-2-14-13(7-11)15(8-22-14)24-17(27)25-16-9-26(10-23-16)12-3-5-18(20,21)6-4-12;10-9(11)3-1-7(2-4-9)14-5-8(12)13-6-14/h1-2,7-10,12,22H,3-6H2,(H2,24,25,27);5-7H,1-4,12H2
InChIKeyAPKMYENGHNZWMY-UHFFFAOYSA-N
XLogP7.63
TPSA118.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.05
LogP ≤ 57.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-(5-chloro-1H-indol-3-yl)-3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]urea;1-(4,4-difluorocyclohexyl)imidazol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1H-indol-3-yl)-3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]urea;1-(4,4-difluorocyclohexyl)imidazol-4-amine?
The IUPAC name of 1-(5-chloro-1H-indol-3-yl)-3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]urea;1-(4,4-difluorocyclohexyl)imidazol-4-amine (CID 156565977) is 1-(5-chloro-1H-indol-3-yl)-3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]urea;1-(4,4-difluorocyclohexyl)imidazol-4-amine.
What is the SMILES notation for 1-(5-chloro-1H-indol-3-yl)-3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]urea;1-(4,4-difluorocyclohexyl)imidazol-4-amine?
The canonical SMILES for 1-(5-chloro-1H-indol-3-yl)-3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]urea;1-(4,4-difluorocyclohexyl)imidazol-4-amine is Nc1cn(C2CCC(F)(F)CC2)cn1.O=C(Nc1cn(C2CCC(F)(F)CC2)cn1)Nc1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 1-(5-chloro-1H-indol-3-yl)-3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]urea;1-(4,4-difluorocyclohexyl)imidazol-4-amine?
The InChIKey is APKMYENGHNZWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N5O.C9H13F2N3/c19-11-1-2-14-13(7-11)15(8-22-14)24-17(27)25-16-9-26(10-23-16)12-3-5-18(20,21)6-4-12;10-9(11)3-1-7(2-4-9)14-5-8(12)13-6-14/h1-2,7-10,12,22H,3-6H2,(H2,24,25,27);5-7H,1-4,12H2.
What are the key properties of 1-(5-chloro-1H-indol-3-yl)-3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]urea;1-(4,4-difluorocyclohexyl)imidazol-4-amine?
1-(5-chloro-1H-indol-3-yl)-3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]urea;1-(4,4-difluorocyclohexyl)imidazol-4-amine has a molecular weight of 595.05 g/mol, XLogP of 7.63, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1H-indol-3-yl)-3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]urea;1-(4,4-difluorocyclohexyl)imidazol-4-amine is sourced from PubChem (CID 156565977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).