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

C46H50F2N8O4 — CID 70864279

IUPACtert-butyl 4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(C2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1Nc1nccc(C2C(c3cccc(C(=O)Nc4c(F)cccc4F)c3)N=C3C=CC=CN32)n1
InChIInChI=1S/C46H50F2N8O4/c1-46(2,3)60-45(58)55-25-19-33(20-26-55)54-23-17-29(18-24-54)30-14-15-36(38(28-30)59-4)50-44-49-21-16-37(51-44)42-40(52-39-13-5-6-22-56(39)42)31-9-7-10-32(27-31)43(57)53-41-34(47)11-8-12-35(41)48/h5-16,21-22,27-29,33,40,42H,17-20,23-26H2,1-4H3,(H,53,57)(H,49,50,51)
InChIKeyHFSSRGWWGPBTCO-UHFFFAOYSA-N
MW816.95 g/mol
LogP8.92
Rot. Bonds9

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

tert-butyl 4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 70864279) has the molecular formula C46H50F2N8O4 and a molecular weight of 816.95 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID70864279
Molecular FormulaC46H50F2N8O4
Molecular Weight816.95 g/mol
Exact Mass816.39
IUPAC Nametert-butyl 4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(C2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1Nc1nccc(C2C(c3cccc(C(=O)Nc4c(F)cccc4F)c3)N=C3C=CC=CN32)n1
InChIInChI=1S/C46H50F2N8O4/c1-46(2,3)60-45(58)55-25-19-33(20-26-55)54-23-17-29(18-24-54)30-14-15-36(38(28-30)59-4)50-44-49-21-16-37(51-44)42-40(52-39-13-5-6-22-56(39)42)31-9-7-10-32(27-31)43(57)53-41-34(47)11-8-12-35(41)48/h5-16,21-22,27-29,33,40,42H,17-20,23-26H2,1-4H3,(H,53,57)(H,49,50,51)
InChIKeyHFSSRGWWGPBTCO-UHFFFAOYSA-N
XLogP8.92
TPSA124.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.95
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylate (CID 70864279) is tert-butyl 4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylate is COc1cc(C2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1Nc1nccc(C2C(c3cccc(C(=O)Nc4c(F)cccc4F)c3)N=C3C=CC=CN32)n1.
What is the InChIKey of tert-butyl 4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is HFSSRGWWGPBTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F2N8O4/c1-46(2,3)60-45(58)55-25-19-33(20-26-55)54-23-17-29(18-24-54)30-14-15-36(38(28-30)59-4)50-44-49-21-16-37(51-44)42-40(52-39-13-5-6-22-56(39)42)31-9-7-10-32(27-31)43(57)53-41-34(47)11-8-12-35(41)48/h5-16,21-22,27-29,33,40,42H,17-20,23-26H2,1-4H3,(H,53,57)(H,49,50,51).
What are the key properties of tert-butyl 4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 816.95 g/mol, XLogP of 8.92, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70864279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).