(E)-4-[[1-[3,5-difluoro-4-[7-methyl-3-(2-propoxyhexyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-2-methylprop-1-enyl]amino]-2,3-dimethylbut-3-en-2-ol

C33H45F2N3O2 — CID 166775031

IUPAC(E)-4-[[1-[3,5-difluoro-4-[7-methyl-3-(2-propoxyhexyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-2-methylprop-1-enyl]amino]-2,3-dimethylbut-3-en-2-ol
SMILESCCCCC(Cc1c(-c2c(F)cc(C(N/C=C(\C)C(C)(C)O)=C(C)C)cc2F)nc2cc(C)ccn12)OCCC
InChIInChI=1S/C33H45F2N3O2/c1-9-11-12-25(40-15-10-2)19-28-32(37-29-16-22(5)13-14-38(28)29)30-26(34)17-24(18-27(30)35)31(21(3)4)36-20-23(6)33(7,8)39/h13-14,16-18,20,25,36,39H,9-12,15,19H2,1-8H3/b23-20+
InChIKeyDLHJKQYTUNXFNR-BSYVCWPDSA-N
MW553.74 g/mol
LogP8.13
Rot. Bonds13

About (E)-4-[[1-[3,5-difluoro-4-[7-methyl-3-(2-propoxyhexyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-2-methylprop-1-enyl]amino]-2,3-dimethylbut-3-en-2-ol

(E)-4-[[1-[3,5-difluoro-4-[7-methyl-3-(2-propoxyhexyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-2-methylprop-1-enyl]amino]-2,3-dimethylbut-3-en-2-ol (PubChem CID 166775031) has the molecular formula C33H45F2N3O2 and a molecular weight of 553.74 g/mol. Its IUPAC name is (E)-4-[[1-[3,5-difluoro-4-[7-methyl-3-(2-propoxyhexyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-2-methylprop-1-enyl]amino]-2,3-dimethylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-[[1-[3,5-difluoro-4-[7-methyl-3-(2-propoxyhexyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-2-methylprop-1-enyl]amino]-2,3-dimethylbut-3-en-2-ol
PubChem CID166775031
Molecular FormulaC33H45F2N3O2
Molecular Weight553.74 g/mol
Exact Mass553.35
IUPAC Name(E)-4-[[1-[3,5-difluoro-4-[7-methyl-3-(2-propoxyhexyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-2-methylprop-1-enyl]amino]-2,3-dimethylbut-3-en-2-ol
SMILESCCCCC(Cc1c(-c2c(F)cc(C(N/C=C(\C)C(C)(C)O)=C(C)C)cc2F)nc2cc(C)ccn12)OCCC
InChIInChI=1S/C33H45F2N3O2/c1-9-11-12-25(40-15-10-2)19-28-32(37-29-16-22(5)13-14-38(28)29)30-26(34)17-24(18-27(30)35)31(21(3)4)36-20-23(6)33(7,8)39/h13-14,16-18,20,25,36,39H,9-12,15,19H2,1-8H3/b23-20+
InChIKeyDLHJKQYTUNXFNR-BSYVCWPDSA-N
XLogP8.13
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (E)-4-[[1-[3,5-difluoro-4-[7-methyl-3-(2-propoxyhexyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-2-methylprop-1-enyl]amino]-2,3-dimethylbut-3-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[1-[3,5-difluoro-4-[7-methyl-3-(2-propoxyhexyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-2-methylprop-1-enyl]amino]-2,3-dimethylbut-3-en-2-ol?
The IUPAC name of (E)-4-[[1-[3,5-difluoro-4-[7-methyl-3-(2-propoxyhexyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-2-methylprop-1-enyl]amino]-2,3-dimethylbut-3-en-2-ol (CID 166775031) is (E)-4-[[1-[3,5-difluoro-4-[7-methyl-3-(2-propoxyhexyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-2-methylprop-1-enyl]amino]-2,3-dimethylbut-3-en-2-ol.
What is the SMILES notation for (E)-4-[[1-[3,5-difluoro-4-[7-methyl-3-(2-propoxyhexyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-2-methylprop-1-enyl]amino]-2,3-dimethylbut-3-en-2-ol?
The canonical SMILES for (E)-4-[[1-[3,5-difluoro-4-[7-methyl-3-(2-propoxyhexyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-2-methylprop-1-enyl]amino]-2,3-dimethylbut-3-en-2-ol is CCCCC(Cc1c(-c2c(F)cc(C(N/C=C(\C)C(C)(C)O)=C(C)C)cc2F)nc2cc(C)ccn12)OCCC.
What is the InChIKey of (E)-4-[[1-[3,5-difluoro-4-[7-methyl-3-(2-propoxyhexyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-2-methylprop-1-enyl]amino]-2,3-dimethylbut-3-en-2-ol?
The InChIKey is DLHJKQYTUNXFNR-BSYVCWPDSA-N. The full InChI is InChI=1S/C33H45F2N3O2/c1-9-11-12-25(40-15-10-2)19-28-32(37-29-16-22(5)13-14-38(28)29)30-26(34)17-24(18-27(30)35)31(21(3)4)36-20-23(6)33(7,8)39/h13-14,16-18,20,25,36,39H,9-12,15,19H2,1-8H3/b23-20+.
What are the key properties of (E)-4-[[1-[3,5-difluoro-4-[7-methyl-3-(2-propoxyhexyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-2-methylprop-1-enyl]amino]-2,3-dimethylbut-3-en-2-ol?
(E)-4-[[1-[3,5-difluoro-4-[7-methyl-3-(2-propoxyhexyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-2-methylprop-1-enyl]amino]-2,3-dimethylbut-3-en-2-ol has a molecular weight of 553.74 g/mol, XLogP of 8.13, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[1-[3,5-difluoro-4-[7-methyl-3-(2-propoxyhexyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-2-methylprop-1-enyl]amino]-2,3-dimethylbut-3-en-2-ol is sourced from PubChem (CID 166775031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).