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

C27H23F3N4O4 — CID 70211479

IUPAC2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCC(C(=O)O)C(c1cccc(OC(F)(F)F)c1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1
InChIInChI=1S/C27H23F3N4O4/c1-17(25(35)36)24(19-5-4-6-21(15-19)38-27(28,29)30)22-12-14-32-26(34-22)37-20-10-8-18(9-11-20)16-33-23-7-2-3-13-31-23/h2-15,17,24H,16H2,1H3,(H,31,33)(H,35,36)
InChIKeySBOFQRIROWJHJP-UHFFFAOYSA-N
MW524.50 g/mol
LogP6.03
Rot. Bonds10

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

2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 70211479) has the molecular formula C27H23F3N4O4 and a molecular weight of 524.50 g/mol. Its IUPAC name is 2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID70211479
Molecular FormulaC27H23F3N4O4
Molecular Weight524.50 g/mol
Exact Mass524.17
IUPAC Name2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCC(C(=O)O)C(c1cccc(OC(F)(F)F)c1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1
InChIInChI=1S/C27H23F3N4O4/c1-17(25(35)36)24(19-5-4-6-21(15-19)38-27(28,29)30)22-12-14-32-26(34-22)37-20-10-8-18(9-11-20)16-33-23-7-2-3-13-31-23/h2-15,17,24H,16H2,1H3,(H,31,33)(H,35,36)
InChIKeySBOFQRIROWJHJP-UHFFFAOYSA-N
XLogP6.03
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 ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 18353257
3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]butanoic acid
CID 70211478
3-(3-methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]butanoic acid
CID 70159890
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid
CID 142113374
2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 134162201
(1R)-1-pyridin-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28647890
3-[2,6-dimethoxy-4-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid
CID 126566961
2-[4-[[[5-fluoro-6-[1-[3-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 118869249
(2-methyl-4-pyridinyl)-[3-(trifluoromethoxy)phenyl]methanol
CID 106756192
2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide
CID 155557536
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (CID 70211479) is 2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is CC(C(=O)O)C(c1cccc(OC(F)(F)F)c1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1.
What is the InChIKey of 2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is SBOFQRIROWJHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O4/c1-17(25(35)36)24(19-5-4-6-21(15-19)38-27(28,29)30)22-12-14-32-26(34-22)37-20-10-8-18(9-11-20)16-33-23-7-2-3-13-31-23/h2-15,17,24H,16H2,1H3,(H,31,33)(H,35,36).
What are the key properties of 2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 524.50 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 70211479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).