3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]butanoic acid

C27H23F3N4O4 — CID 70211478

IUPAC3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]butanoic acid
SMILESCC(CC(=O)O)(c1cccc(OC(F)(F)F)c1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1
InChIInChI=1S/C27H23F3N4O4/c1-26(16-24(35)36,19-5-4-6-21(15-19)38-27(28,29)30)22-12-14-32-25(34-22)37-20-10-8-18(9-11-20)17-33-23-7-2-3-13-31-23/h2-15H,16-17H2,1H3,(H,31,33)(H,35,36)
InChIKeyURFXOICQIMWCKN-UHFFFAOYSA-N
MW524.50 g/mol
LogP5.96
Rot. Bonds10

About 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]butanoic acid

3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]butanoic acid (PubChem CID 70211478) has the molecular formula C27H23F3N4O4 and a molecular weight of 524.50 g/mol. Its IUPAC name is 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]butanoic acid
PubChem CID70211478
Molecular FormulaC27H23F3N4O4
Molecular Weight524.50 g/mol
Exact Mass524.17
IUPAC Name3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]butanoic acid
SMILESCC(CC(=O)O)(c1cccc(OC(F)(F)F)c1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1
InChIInChI=1S/C27H23F3N4O4/c1-26(16-24(35)36,19-5-4-6-21(15-19)38-27(28,29)30)22-12-14-32-25(34-22)37-20-10-8-18(9-11-20)17-33-23-7-2-3-13-31-23/h2-15H,16-17H2,1H3,(H,31,33)(H,35,36)
InChIKeyURFXOICQIMWCKN-UHFFFAOYSA-N
XLogP5.96
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid
CID 70159890
3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 18353257
2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 70211479
N-[(4-tert-butylphenyl)methyl]pyridin-2-amine
CID 2228895
1-phenyl-2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methyl]hydrazine
CID 169385481
N-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine
CID 47280586
5-(iodomethyl)-2-[(2S)-1-phenyl-2-[3-(trifluoromethoxy)phenyl]propan-2-yl]pyridine
CID 89347606
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-6-(trifluoromethyl)pyridin-2-amine
CID 59192681
2-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192724
N-pyridin-2-yl-3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxamide
CID 58154775
1-(2-bromopropan-2-yloxy)-3-(trifluoromethoxy)benzene
CID 69380346
N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 68701338

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]butanoic acid?
The IUPAC name of 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]butanoic acid (CID 70211478) is 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]butanoic acid.
What is the SMILES notation for 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]butanoic acid?
The canonical SMILES for 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]butanoic acid is CC(CC(=O)O)(c1cccc(OC(F)(F)F)c1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1.
What is the InChIKey of 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]butanoic acid?
The InChIKey is URFXOICQIMWCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O4/c1-26(16-24(35)36,19-5-4-6-21(15-19)38-27(28,29)30)22-12-14-32-25(34-22)37-20-10-8-18(9-11-20)17-33-23-7-2-3-13-31-23/h2-15H,16-17H2,1H3,(H,31,33)(H,35,36).
What are the key properties of 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]butanoic acid?
3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]butanoic acid has a molecular weight of 524.50 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]butanoic acid is sourced from PubChem (CID 70211478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).