1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

C29H21F3N8O2 — CID 10437996

IUPAC1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(-n4ccnc4-c4ccncc4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C29H21F3N8O2/c1-42-24-6-5-21(16-22(24)29(30,31)32)37-28(41)36-20-4-2-3-19(15-20)23-17-39-13-11-35-26(39)27(38-23)40-14-12-34-25(40)18-7-9-33-10-8-18/h2-17H,1H3,(H2,36,37,41)
InChIKeyBFUXTVCHQHJKJS-UHFFFAOYSA-N
MW570.54 g/mol
LogP6.32
Rot. Bonds6

About 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 10437996) has the molecular formula C29H21F3N8O2 and a molecular weight of 570.54 g/mol. Its IUPAC name is 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
PubChem CID10437996
Molecular FormulaC29H21F3N8O2
Molecular Weight570.54 g/mol
Exact Mass570.17
IUPAC Name1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(-n4ccnc4-c4ccncc4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C29H21F3N8O2/c1-42-24-6-5-21(16-22(24)29(30,31)32)37-28(41)36-20-4-2-3-19(15-20)23-17-39-13-11-35-26(39)27(38-23)40-14-12-34-25(40)18-7-9-33-10-8-18/h2-17H,1H3,(H2,36,37,41)
InChIKeyBFUXTVCHQHJKJS-UHFFFAOYSA-N
XLogP6.32
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The IUPAC name of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 10437996) is 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.
What is the SMILES notation for 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The canonical SMILES for 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is COc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(-n4ccnc4-c4ccncc4)n3)c2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The InChIKey is BFUXTVCHQHJKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N8O2/c1-42-24-6-5-21(16-22(24)29(30,31)32)37-28(41)36-20-4-2-3-19(15-20)23-17-39-13-11-35-26(39)27(38-23)40-14-12-34-25(40)18-7-9-33-10-8-18/h2-17H,1H3,(H2,36,37,41).
What are the key properties of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea has a molecular weight of 570.54 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is sourced from PubChem (CID 10437996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).