1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]urea

C22H17F4N5O2 — CID 11547086

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]urea
SMILESCc1nc2cc[nH]c(=O)c2n1Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C22H17F4N5O2/c1-12-28-17-8-9-27-20(32)19(17)31(12)11-13-2-5-15(6-3-13)29-21(33)30-18-10-14(22(24,25)26)4-7-16(18)23/h2-10H,11H2,1H3,(H,27,32)(H2,29,30,33)
InChIKeyVMJCGAWGAKPROU-UHFFFAOYSA-N
MW459.40 g/mol
LogP4.88
Rot. Bonds4

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]urea (PubChem CID 11547086) has the molecular formula C22H17F4N5O2 and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]urea
PubChem CID11547086
Molecular FormulaC22H17F4N5O2
Molecular Weight459.40 g/mol
Exact Mass459.13
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]urea
SMILESCc1nc2cc[nH]c(=O)c2n1Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C22H17F4N5O2/c1-12-28-17-8-9-27-20(32)19(17)31(12)11-13-2-5-15(6-3-13)29-21(33)30-18-10-14(22(24,25)26)4-7-16(18)23/h2-10H,11H2,1H3,(H,27,32)(H2,29,30,33)
InChIKeyVMJCGAWGAKPROU-UHFFFAOYSA-N
XLogP4.88
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]urea (CID 11547086) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]urea is Cc1nc2cc[nH]c(=O)c2n1Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]urea?
The InChIKey is VMJCGAWGAKPROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O2/c1-12-28-17-8-9-27-20(32)19(17)31(12)11-13-2-5-15(6-3-13)29-21(33)30-18-10-14(22(24,25)26)4-7-16(18)23/h2-10H,11H2,1H3,(H,27,32)(H2,29,30,33).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]urea has a molecular weight of 459.40 g/mol, XLogP of 4.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]urea is sourced from PubChem (CID 11547086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).