4-[1-tert-butyl-4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate

C46H48F2N8O4 — CID 68720043

IUPAC4-[1-tert-butyl-4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(C2CC[N+](C3CCN(C(=O)[O-])CC3)(C(C)(C)C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C46H48F2N8O4/c1-46(2,3)56(33-17-23-54(24-18-33)45(58)59)25-19-29(20-26-56)30-14-15-36(38(28-30)60-4)50-44-49-21-16-37(51-44)42-40(52-39-13-5-6-22-55(39)42)31-9-7-10-32(27-31)43(57)53-41-34(47)11-8-12-35(41)48/h5-16,21-22,27-29,33H,17-20,23-26H2,1-4H3,(H2-,49,50,51,53,57,58,59)
InChIKeyUMBWLDFKIDPADI-UHFFFAOYSA-N
MW814.94 g/mol
LogP8.04
Rot. Bonds9

About 4-[1-tert-butyl-4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate

4-[1-tert-butyl-4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate (PubChem CID 68720043) has the molecular formula C46H48F2N8O4 and a molecular weight of 814.94 g/mol. Its IUPAC name is 4-[1-tert-butyl-4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name4-[1-tert-butyl-4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate
PubChem CID68720043
Molecular FormulaC46H48F2N8O4
Molecular Weight814.94 g/mol
Exact Mass814.38
IUPAC Name4-[1-tert-butyl-4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(C2CC[N+](C3CCN(C(=O)[O-])CC3)(C(C)(C)C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C46H48F2N8O4/c1-46(2,3)56(33-17-23-54(24-18-33)45(58)59)25-19-29(20-26-56)30-14-15-36(38(28-30)60-4)50-44-49-21-16-37(51-44)42-40(52-39-13-5-6-22-55(39)42)31-9-7-10-32(27-31)43(57)53-41-34(47)11-8-12-35(41)48/h5-16,21-22,27-29,33H,17-20,23-26H2,1-4H3,(H2-,49,50,51,53,57,58,59)
InChIKeyUMBWLDFKIDPADI-UHFFFAOYSA-N
XLogP8.04
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.94
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-tert-butyl-4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate?
The IUPAC name of 4-[1-tert-butyl-4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate (CID 68720043) is 4-[1-tert-butyl-4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for 4-[1-tert-butyl-4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate?
The canonical SMILES for 4-[1-tert-butyl-4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate is COc1cc(C2CC[N+](C3CCN(C(=O)[O-])CC3)(C(C)(C)C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of 4-[1-tert-butyl-4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate?
The InChIKey is UMBWLDFKIDPADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48F2N8O4/c1-46(2,3)56(33-17-23-54(24-18-33)45(58)59)25-19-29(20-26-56)30-14-15-36(38(28-30)60-4)50-44-49-21-16-37(51-44)42-40(52-39-13-5-6-22-55(39)42)31-9-7-10-32(27-31)43(57)53-41-34(47)11-8-12-35(41)48/h5-16,21-22,27-29,33H,17-20,23-26H2,1-4H3,(H2-,49,50,51,53,57,58,59).
What are the key properties of 4-[1-tert-butyl-4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate?
4-[1-tert-butyl-4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate has a molecular weight of 814.94 g/mol, XLogP of 8.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-tert-butyl-4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 68720043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).