tert-butyl (2S)-2-(2,2-difluoroethyl)-4-[4-ethoxy-5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate

C26H32F3N7O4 — CID 172551753

IUPACtert-butyl (2S)-2-(2,2-difluoroethyl)-4-[4-ethoxy-5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CC(F)F)C2)ncc1C(=O)Nc1cc(F)c2nc(C)cn2c1
InChIInChI=1S/C26H32F3N7O4/c1-6-39-23-18(22(37)32-16-9-19(27)21-31-15(2)12-35(21)13-16)11-30-24(33-23)34-7-8-36(17(14-34)10-20(28)29)25(38)40-26(3,4)5/h9,11-13,17,20H,6-8,10,14H2,1-5H3,(H,32,37)/t17-/m0/s1
InChIKeyPKRJPUTYCFHERI-KRWDZBQOSA-N
MW563.58 g/mol
LogP4.30
Rot. Bonds7

About tert-butyl (2S)-2-(2,2-difluoroethyl)-4-[4-ethoxy-5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-(2,2-difluoroethyl)-4-[4-ethoxy-5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 172551753) has the molecular formula C26H32F3N7O4 and a molecular weight of 563.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2,2-difluoroethyl)-4-[4-ethoxy-5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2,2-difluoroethyl)-4-[4-ethoxy-5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID172551753
Molecular FormulaC26H32F3N7O4
Molecular Weight563.58 g/mol
Exact Mass563.25
IUPAC Nametert-butyl (2S)-2-(2,2-difluoroethyl)-4-[4-ethoxy-5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CC(F)F)C2)ncc1C(=O)Nc1cc(F)c2nc(C)cn2c1
InChIInChI=1S/C26H32F3N7O4/c1-6-39-23-18(22(37)32-16-9-19(27)21-31-15(2)12-35(21)13-16)11-30-24(33-23)34-7-8-36(17(14-34)10-20(28)29)25(38)40-26(3,4)5/h9,11-13,17,20H,6-8,10,14H2,1-5H3,(H,32,37)/t17-/m0/s1
InChIKeyPKRJPUTYCFHERI-KRWDZBQOSA-N
XLogP4.30
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-(2,2-difluoroethyl)-4-[4-ethoxy-5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2,2-difluoroethyl)-4-[4-ethoxy-5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(2,2-difluoroethyl)-4-[4-ethoxy-5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 172551753) is tert-butyl (2S)-2-(2,2-difluoroethyl)-4-[4-ethoxy-5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(2,2-difluoroethyl)-4-[4-ethoxy-5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(2,2-difluoroethyl)-4-[4-ethoxy-5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate is CCOc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CC(F)F)C2)ncc1C(=O)Nc1cc(F)c2nc(C)cn2c1.
What is the InChIKey of tert-butyl (2S)-2-(2,2-difluoroethyl)-4-[4-ethoxy-5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is PKRJPUTYCFHERI-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H32F3N7O4/c1-6-39-23-18(22(37)32-16-9-19(27)21-31-15(2)12-35(21)13-16)11-30-24(33-23)34-7-8-36(17(14-34)10-20(28)29)25(38)40-26(3,4)5/h9,11-13,17,20H,6-8,10,14H2,1-5H3,(H,32,37)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2,2-difluoroethyl)-4-[4-ethoxy-5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl (2S)-2-(2,2-difluoroethyl)-4-[4-ethoxy-5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 563.58 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2,2-difluoroethyl)-4-[4-ethoxy-5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 172551753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).