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

C22H16ClF3N4O2 — CID 59765093

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea
SMILESCOc1ccc(-c2cc3c(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccnc3[nH]2)cc1
InChIInChI=1S/C22H16ClF3N4O2/c1-32-14-5-2-12(3-6-14)19-11-15-18(8-9-27-20(15)29-19)30-21(31)28-13-4-7-17(23)16(10-13)22(24,25)26/h2-11H,1H3,(H3,27,28,29,30,31)
InChIKeyUCBGNVYDXXSNLJ-UHFFFAOYSA-N
MW460.84 g/mol
LogP6.55
Rot. Bonds4

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea (PubChem CID 59765093) has the molecular formula C22H16ClF3N4O2 and a molecular weight of 460.84 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea
PubChem CID59765093
Molecular FormulaC22H16ClF3N4O2
Molecular Weight460.84 g/mol
Exact Mass460.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea
SMILESCOc1ccc(-c2cc3c(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccnc3[nH]2)cc1
InChIInChI=1S/C22H16ClF3N4O2/c1-32-14-5-2-12(3-6-14)19-11-15-18(8-9-27-20(15)29-19)30-21(31)28-13-4-7-17(23)16(10-13)22(24,25)26/h2-11H,1H3,(H3,27,28,29,30,31)
InChIKeyUCBGNVYDXXSNLJ-UHFFFAOYSA-N
XLogP6.55
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(r)-6-(4-Methoxyphenyl)-n-(1-phenylethyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53759588
7-(3-chloropropyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538785
7-(cyclohexylmethyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538790
Pyrazolo[1,5-b]pyridazine deriv. 71
CID 6539413
3-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyridin-2-amine
CID 10316980
1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 68518851
1-(3-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 68522434
2-(2-chloro-6-fluorophenyl)-5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 75202944
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 81689869
2-(2-chloro-6-fluorophenyl)-5-(4,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 90184724
3-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
CID 118709554
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide
CID 122445569

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea (CID 59765093) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea is COc1ccc(-c2cc3c(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccnc3[nH]2)cc1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea?
The InChIKey is UCBGNVYDXXSNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2/c1-32-14-5-2-12(3-6-14)19-11-15-18(8-9-27-20(15)29-19)30-21(31)28-13-4-7-17(23)16(10-13)22(24,25)26/h2-11H,1H3,(H3,27,28,29,30,31).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea has a molecular weight of 460.84 g/mol, XLogP of 6.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea is sourced from PubChem (CID 59765093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).