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MRNRTLSLYXHURO-UHFFFAOYSA-N

C33H33F3N6O2 — CID 159650775

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;toluene
SMILESCc1ccccc1.Nc1n[nH]c2c(CN3CCOCC3)ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C26H25F3N6O2.C7H8/c27-26(28,29)18-2-1-3-20(14-18)32-25(36)31-19-7-4-16(5-8-19)21-9-6-17(15-35-10-12-37-13-11-35)23-22(21)24(30)34-33-23;1-7-5-3-2-4-6-7/h1-9,14H,10-13,15H2,(H3,30,33,34)(H2,31,32,36);2-6H,1H3
InChIKeyMRNRTLSLYXHURO-UHFFFAOYSA-N
MW602.66 g/mol
LogP7.30
Rot. Bonds5

About MRNRTLSLYXHURO-UHFFFAOYSA-N

MRNRTLSLYXHURO-UHFFFAOYSA-N (PubChem CID 159650775) has the molecular formula C33H33F3N6O2 and a molecular weight of 602.66 g/mol. Its IUPAC name is 1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;toluene.

Molecular Properties

Compound NameMRNRTLSLYXHURO-UHFFFAOYSA-N
PubChem CID159650775
Molecular FormulaC33H33F3N6O2
Molecular Weight602.66 g/mol
Exact Mass602.26
IUPAC Name1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;toluene
SMILESCc1ccccc1.Nc1n[nH]c2c(CN3CCOCC3)ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C26H25F3N6O2.C7H8/c27-26(28,29)18-2-1-3-20(14-18)32-25(36)31-19-7-4-16(5-8-19)21-9-6-17(15-35-10-12-37-13-11-35)23-22(21)24(30)34-33-23;1-7-5-3-2-4-6-7/h1-9,14H,10-13,15H2,(H3,30,33,34)(H2,31,32,36);2-6H,1H3
InChIKeyMRNRTLSLYXHURO-UHFFFAOYSA-N
XLogP7.30
TPSA108.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of MRNRTLSLYXHURO-UHFFFAOYSA-N?
The IUPAC name of MRNRTLSLYXHURO-UHFFFAOYSA-N (CID 159650775) is 1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;toluene.
What is the SMILES notation for MRNRTLSLYXHURO-UHFFFAOYSA-N?
The canonical SMILES for MRNRTLSLYXHURO-UHFFFAOYSA-N is Cc1ccccc1.Nc1n[nH]c2c(CN3CCOCC3)ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12.
What is the InChIKey of MRNRTLSLYXHURO-UHFFFAOYSA-N?
The InChIKey is MRNRTLSLYXHURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2.C7H8/c27-26(28,29)18-2-1-3-20(14-18)32-25(36)31-19-7-4-16(5-8-19)21-9-6-17(15-35-10-12-37-13-11-35)23-22(21)24(30)34-33-23;1-7-5-3-2-4-6-7/h1-9,14H,10-13,15H2,(H3,30,33,34)(H2,31,32,36);2-6H,1H3.
What are the key properties of MRNRTLSLYXHURO-UHFFFAOYSA-N?
MRNRTLSLYXHURO-UHFFFAOYSA-N has a molecular weight of 602.66 g/mol, XLogP of 7.30, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for MRNRTLSLYXHURO-UHFFFAOYSA-N is sourced from PubChem (CID 159650775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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