1-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-3-methylurea

C21H21FN4O2 — CID 139208146

IUPAC1-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-3-methylurea
SMILESCNC(=O)NC1CC=C(c2cc3c(-c4cc(F)ccc4O)ccnc3[nH]2)CC1
InChIInChI=1S/C21H21FN4O2/c1-23-21(28)25-14-5-2-12(3-6-14)18-11-17-15(8-9-24-20(17)26-18)16-10-13(22)4-7-19(16)27/h2,4,7-11,14,27H,3,5-6H2,1H3,(H,24,26)(H2,23,25,28)
InChIKeyXJLCAAQUMVXXOT-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.94
Rot. Bonds3

About 1-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-3-methylurea

1-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-3-methylurea (PubChem CID 139208146) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-3-methylurea
PubChem CID139208146
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name1-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-3-methylurea
SMILESCNC(=O)NC1CC=C(c2cc3c(-c4cc(F)ccc4O)ccnc3[nH]2)CC1
InChIInChI=1S/C21H21FN4O2/c1-23-21(28)25-14-5-2-12(3-6-14)18-11-17-15(8-9-24-20(17)26-18)16-10-13(22)4-7-19(16)27/h2,4,7-11,14,27H,3,5-6H2,1H3,(H,24,26)(H2,23,25,28)
InChIKeyXJLCAAQUMVXXOT-UHFFFAOYSA-N
XLogP3.94
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-3-methylurea?
The IUPAC name of 1-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-3-methylurea (CID 139208146) is 1-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-3-methylurea.
What is the SMILES notation for 1-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-3-methylurea?
The canonical SMILES for 1-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-3-methylurea is CNC(=O)NC1CC=C(c2cc3c(-c4cc(F)ccc4O)ccnc3[nH]2)CC1.
What is the InChIKey of 1-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-3-methylurea?
The InChIKey is XJLCAAQUMVXXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-23-21(28)25-14-5-2-12(3-6-14)18-11-17-15(8-9-24-20(17)26-18)16-10-13(22)4-7-19(16)27/h2,4,7-11,14,27H,3,5-6H2,1H3,(H,24,26)(H2,23,25,28).
What are the key properties of 1-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-3-methylurea?
1-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-3-methylurea has a molecular weight of 380.42 g/mol, XLogP of 3.94, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-3-methylurea is sourced from PubChem (CID 139208146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).