1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-methylpyrimidin-5-yl)urea

C20H14ClF3N6O2 — CID 137362913

IUPAC1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-methylpyrimidin-5-yl)urea
SMILESCc1ncc(NC(=O)Nc2ccc(Oc3ccnc4[nH]cc(Cl)c34)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H14ClF3N6O2/c1-10-26-7-12(8-27-10)30-19(31)29-11-2-3-15(13(6-11)20(22,23)24)32-16-4-5-25-18-17(16)14(21)9-28-18/h2-9H,1H3,(H,25,28)(H2,29,30,31)
InChIKeyVEEHYZHFSMWNQZ-UHFFFAOYSA-N
MW462.82 g/mol
LogP5.77
Rot. Bonds4

About 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-methylpyrimidin-5-yl)urea

1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-methylpyrimidin-5-yl)urea (PubChem CID 137362913) has the molecular formula C20H14ClF3N6O2 and a molecular weight of 462.82 g/mol. Its IUPAC name is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-methylpyrimidin-5-yl)urea.

Molecular Properties

Compound Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-methylpyrimidin-5-yl)urea
PubChem CID137362913
Molecular FormulaC20H14ClF3N6O2
Molecular Weight462.82 g/mol
Exact Mass462.08
IUPAC Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-methylpyrimidin-5-yl)urea
SMILESCc1ncc(NC(=O)Nc2ccc(Oc3ccnc4[nH]cc(Cl)c34)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H14ClF3N6O2/c1-10-26-7-12(8-27-10)30-19(31)29-11-2-3-15(13(6-11)20(22,23)24)32-16-4-5-25-18-17(16)14(21)9-28-18/h2-9H,1H3,(H,25,28)(H2,29,30,31)
InChIKeyVEEHYZHFSMWNQZ-UHFFFAOYSA-N
XLogP5.77
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.82
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-methylpyrimidin-5-yl)urea?
The IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-methylpyrimidin-5-yl)urea (CID 137362913) is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-methylpyrimidin-5-yl)urea.
What is the SMILES notation for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-methylpyrimidin-5-yl)urea?
The canonical SMILES for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-methylpyrimidin-5-yl)urea is Cc1ncc(NC(=O)Nc2ccc(Oc3ccnc4[nH]cc(Cl)c34)c(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-methylpyrimidin-5-yl)urea?
The InChIKey is VEEHYZHFSMWNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N6O2/c1-10-26-7-12(8-27-10)30-19(31)29-11-2-3-15(13(6-11)20(22,23)24)32-16-4-5-25-18-17(16)14(21)9-28-18/h2-9H,1H3,(H,25,28)(H2,29,30,31).
What are the key properties of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-methylpyrimidin-5-yl)urea?
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-methylpyrimidin-5-yl)urea has a molecular weight of 462.82 g/mol, XLogP of 5.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-methylpyrimidin-5-yl)urea is sourced from PubChem (CID 137362913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).