1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

C26H18F4N6O — CID 66681573

IUPAC1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESNc1n[nH]c2c(-c3cccnc3)ccc(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C26H18F4N6O/c27-21-10-7-17(12-20(21)26(28,29)30)34-25(37)33-16-5-3-14(4-6-16)18-8-9-19(15-2-1-11-32-13-15)23-22(18)24(31)36-35-23/h1-13H,(H3,31,35,36)(H2,33,34,37)
InChIKeyRHGIYRCGERCTRU-UHFFFAOYSA-N
MW506.46 g/mol
LogP6.68
Rot. Bonds4

About 1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 66681573) has the molecular formula C26H18F4N6O and a molecular weight of 506.46 g/mol. Its IUPAC name is 1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
PubChem CID66681573
Molecular FormulaC26H18F4N6O
Molecular Weight506.46 g/mol
Exact Mass506.15
IUPAC Name1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESNc1n[nH]c2c(-c3cccnc3)ccc(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C26H18F4N6O/c27-21-10-7-17(12-20(21)26(28,29)30)34-25(37)33-16-5-3-14(4-6-16)18-8-9-19(15-2-1-11-32-13-15)23-22(18)24(31)36-35-23/h1-13H,(H3,31,35,36)(H2,33,34,37)
InChIKeyRHGIYRCGERCTRU-UHFFFAOYSA-N
XLogP6.68
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 66681573) is 1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is Nc1n[nH]c2c(-c3cccnc3)ccc(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is RHGIYRCGERCTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N6O/c27-21-10-7-17(12-20(21)26(28,29)30)34-25(37)33-16-5-3-14(4-6-16)18-8-9-19(15-2-1-11-32-13-15)23-22(18)24(31)36-35-23/h1-13H,(H3,31,35,36)(H2,33,34,37).
What are the key properties of 1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 506.46 g/mol, XLogP of 6.68, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 66681573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).