4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid

C26H29F4N7O2 — CID 89450519

IUPAC4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESNc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCCC3)CC2)c1C(=O)O
InChIInChI=1S/C26H29F4N7O2/c27-19-4-3-17(13-18(19)26(28,29)30)20-14-37(12-11-35-7-1-2-8-35)23(34-20)16-5-9-36(10-6-16)24-21(25(38)39)22(31)32-15-33-24/h3-4,13-16H,1-2,5-12H2,(H,38,39)(H2,31,32,33)
InChIKeyYWFWYTMEDQZKIQ-UHFFFAOYSA-N
MW547.56 g/mol
LogP4.26
Rot. Bonds7

About 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid

4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 89450519) has the molecular formula C26H29F4N7O2 and a molecular weight of 547.56 g/mol. Its IUPAC name is 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID89450519
Molecular FormulaC26H29F4N7O2
Molecular Weight547.56 g/mol
Exact Mass547.23
IUPAC Name4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESNc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCCC3)CC2)c1C(=O)O
InChIInChI=1S/C26H29F4N7O2/c27-19-4-3-17(13-18(19)26(28,29)30)20-14-37(12-11-35-7-1-2-8-35)23(34-20)16-5-9-36(10-6-16)24-21(25(38)39)22(31)32-15-33-24/h3-4,13-16H,1-2,5-12H2,(H,38,39)(H2,31,32,33)
InChIKeyYWFWYTMEDQZKIQ-UHFFFAOYSA-N
XLogP4.26
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid (CID 89450519) is 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid is Nc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCCC3)CC2)c1C(=O)O.
What is the InChIKey of 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is YWFWYTMEDQZKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N7O2/c27-19-4-3-17(13-18(19)26(28,29)30)20-14-37(12-11-35-7-1-2-8-35)23(34-20)16-5-9-36(10-6-16)24-21(25(38)39)22(31)32-15-33-24/h3-4,13-16H,1-2,5-12H2,(H,38,39)(H2,31,32,33).
What are the key properties of 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 547.56 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 89450519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).