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

C21H21ClF3N5O3 — CID 137362687

IUPAC1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylethyl)urea
SMILESO=C(NCCN1CCOCC1)Nc1ccc(Oc2ccnc3[nH]cc(Cl)c23)c(C(F)(F)F)c1
InChIInChI=1S/C21H21ClF3N5O3/c22-15-12-28-19-18(15)17(3-4-26-19)33-16-2-1-13(11-14(16)21(23,24)25)29-20(31)27-5-6-30-7-9-32-10-8-30/h1-4,11-12H,5-10H2,(H,26,28)(H2,27,29,31)
InChIKeyJFLLCPNKJMMXHR-UHFFFAOYSA-N
MW483.88 g/mol
LogP4.48
Rot. Bonds6

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

1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 137362687) has the molecular formula C21H21ClF3N5O3 and a molecular weight of 483.88 g/mol. Its IUPAC name is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID137362687
Molecular FormulaC21H21ClF3N5O3
Molecular Weight483.88 g/mol
Exact Mass483.13
IUPAC Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylethyl)urea
SMILESO=C(NCCN1CCOCC1)Nc1ccc(Oc2ccnc3[nH]cc(Cl)c23)c(C(F)(F)F)c1
InChIInChI=1S/C21H21ClF3N5O3/c22-15-12-28-19-18(15)17(3-4-26-19)33-16-2-1-13(11-14(16)21(23,24)25)29-20(31)27-5-6-30-7-9-32-10-8-30/h1-4,11-12H,5-10H2,(H,26,28)(H2,27,29,31)
InChIKeyJFLLCPNKJMMXHR-UHFFFAOYSA-N
XLogP4.48
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.88
LogP ≤ 54.48
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-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylethyl)urea (CID 137362687) is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylethyl)urea is O=C(NCCN1CCOCC1)Nc1ccc(Oc2ccnc3[nH]cc(Cl)c23)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is JFLLCPNKJMMXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O3/c22-15-12-28-19-18(15)17(3-4-26-19)33-16-2-1-13(11-14(16)21(23,24)25)29-20(31)27-5-6-30-7-9-32-10-8-30/h1-4,11-12H,5-10H2,(H,26,28)(H2,27,29,31).
What are the key properties of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylethyl)urea?
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-(trifluoromethyl)phenyl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 483.88 g/mol, XLogP of 4.48, 6 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-morpholin-4-ylethyl)urea is sourced from PubChem (CID 137362687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).