Ethyl 4-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate

C23H20F3N7O3 — CID 68169960

IUPACethyl 4-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=CN=C(N=C1N)C2=CC3=NC=C(N3C=C2)C4=CC(=CC=C4)NC(=O)NCC(F)(F)F
InChIInChI=1S/C23H20F3N7O3/c1-2-36-21(34)16-10-29-20(32-19(16)27)14-6-7-33-17(11-28-18(33)9-14)13-4-3-5-15(8-13)31-22(35)30-12-23(24,25)26/h3-11H,2,12H2,1H3,(H2,27,29,32)(H2,30,31,35)
InChIKeyKJBNGJWFSNGUGW-UHFFFAOYSA-N
MW499.40 g/mol
LogP3.90
Rot. Bonds7

About Ethyl 4-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate

Ethyl 4-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate (PubChem CID 68169960) has the molecular formula C23H20F3N7O3 and a molecular weight of 499.40 g/mol. Its IUPAC name is ethyl 4-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound NameEthyl 4-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate
PubChem CID68169960
Molecular FormulaC23H20F3N7O3
Molecular Weight499.40 g/mol
Exact Mass499.16
IUPAC Nameethyl 4-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=CN=C(N=C1N)C2=CC3=NC=C(N3C=C2)C4=CC(=CC=C4)NC(=O)NCC(F)(F)F
InChIInChI=1S/C23H20F3N7O3/c1-2-36-21(34)16-10-29-20(32-19(16)27)14-6-7-33-17(11-28-18(33)9-14)13-4-3-5-15(8-13)31-22(35)30-12-23(24,25)26/h3-11H,2,12H2,1H3,(H2,27,29,32)(H2,30,31,35)
InChIKeyKJBNGJWFSNGUGW-UHFFFAOYSA-N
XLogP3.90
TPSA137.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity774

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of Ethyl 4-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate?
The IUPAC name of Ethyl 4-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate (CID 68169960) is ethyl 4-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for Ethyl 4-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate?
The canonical SMILES for Ethyl 4-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate is CCOC(=O)C1=CN=C(N=C1N)C2=CC3=NC=C(N3C=C2)C4=CC(=CC=C4)NC(=O)NCC(F)(F)F.
What is the InChIKey of Ethyl 4-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate?
The InChIKey is KJBNGJWFSNGUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O3/c1-2-36-21(34)16-10-29-20(32-19(16)27)14-6-7-33-17(11-28-18(33)9-14)13-4-3-5-15(8-13)31-22(35)30-12-23(24,25)26/h3-11H,2,12H2,1H3,(H2,27,29,32)(H2,30,31,35).
What are the key properties of Ethyl 4-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate?
Ethyl 4-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate has a molecular weight of 499.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 4-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 68169960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).