1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]urea

C33H28F4N6O2 — CID 45267792

IUPAC1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]urea
SMILESCN1CCN(C(=O)c2cccc(-c3cnc4[nH]cc(-c5cccc(NC(=O)Nc6ccc(C(F)(F)F)cc6F)c5)c4c3)c2)CC1
InChIInChI=1S/C33H28F4N6O2/c1-42-10-12-43(13-11-42)31(44)22-6-2-4-20(14-22)23-16-26-27(19-39-30(26)38-18-23)21-5-3-7-25(15-21)40-32(45)41-29-9-8-24(17-28(29)34)33(35,36)37/h2-9,14-19H,10-13H2,1H3,(H,38,39)(H2,40,41,45)
InChIKeyRMAFISCVTHTKEH-UHFFFAOYSA-N
MW616.62 g/mol
LogP7.09
Rot. Bonds5

About 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]urea

1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]urea (PubChem CID 45267792) has the molecular formula C33H28F4N6O2 and a molecular weight of 616.62 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]urea
PubChem CID45267792
Molecular FormulaC33H28F4N6O2
Molecular Weight616.62 g/mol
Exact Mass616.22
IUPAC Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]urea
SMILESCN1CCN(C(=O)c2cccc(-c3cnc4[nH]cc(-c5cccc(NC(=O)Nc6ccc(C(F)(F)F)cc6F)c5)c4c3)c2)CC1
InChIInChI=1S/C33H28F4N6O2/c1-42-10-12-43(13-11-42)31(44)22-6-2-4-20(14-22)23-16-26-27(19-39-30(26)38-18-23)21-5-3-7-25(15-21)40-32(45)41-29-9-8-24(17-28(29)34)33(35,36)37/h2-9,14-19H,10-13H2,1H3,(H,38,39)(H2,40,41,45)
InChIKeyRMAFISCVTHTKEH-UHFFFAOYSA-N
XLogP7.09
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.62
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]urea?
The IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]urea (CID 45267792) is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]urea is CN1CCN(C(=O)c2cccc(-c3cnc4[nH]cc(-c5cccc(NC(=O)Nc6ccc(C(F)(F)F)cc6F)c5)c4c3)c2)CC1.
What is the InChIKey of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]urea?
The InChIKey is RMAFISCVTHTKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F4N6O2/c1-42-10-12-43(13-11-42)31(44)22-6-2-4-20(14-22)23-16-26-27(19-39-30(26)38-18-23)21-5-3-7-25(15-21)40-32(45)41-29-9-8-24(17-28(29)34)33(35,36)37/h2-9,14-19H,10-13H2,1H3,(H,38,39)(H2,40,41,45).
What are the key properties of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]urea?
1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]urea has a molecular weight of 616.62 g/mol, XLogP of 7.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 45267792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).