tert-butyl N-[(1S,3R)-3-[6-(2,3-dihydrofuran-5-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate

C27H31FN4O3 — CID 168886260

IUPACtert-butyl N-[(1S,3R)-3-[6-(2,3-dihydrofuran-5-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(C4=CCCO4)cc32)C1
InChIInChI=1S/C27H31FN4O3/c1-27(2,3)35-26(33)30-17-8-6-9-18(14-17)32-23-15-21(24-12-7-13-34-24)29-16-22(23)31-25(32)19-10-4-5-11-20(19)28/h4-5,10-12,15-18H,6-9,13-14H2,1-3H3,(H,30,33)/t17-,18+/m0/s1
InChIKeyZTOTVNUHBMLWRL-ZWKOTPCHSA-N
MW478.57 g/mol
LogP6.01
Rot. Bonds4

About tert-butyl N-[(1S,3R)-3-[6-(2,3-dihydrofuran-5-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate

tert-butyl N-[(1S,3R)-3-[6-(2,3-dihydrofuran-5-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate (PubChem CID 168886260) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[6-(2,3-dihydrofuran-5-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[6-(2,3-dihydrofuran-5-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate
PubChem CID168886260
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Nametert-butyl N-[(1S,3R)-3-[6-(2,3-dihydrofuran-5-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(C4=CCCO4)cc32)C1
InChIInChI=1S/C27H31FN4O3/c1-27(2,3)35-26(33)30-17-8-6-9-18(14-17)32-23-15-21(24-12-7-13-34-24)29-16-22(23)31-25(32)19-10-4-5-11-20(19)28/h4-5,10-12,15-18H,6-9,13-14H2,1-3H3,(H,30,33)/t17-,18+/m0/s1
InChIKeyZTOTVNUHBMLWRL-ZWKOTPCHSA-N
XLogP6.01
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-pyridin-3-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide
CID 168885874
5-chloro-N-[(1S)-3-[2-(2-fluorophenyl)-6-(4-methyl-1H-pyrazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide
CID 168886197
5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide
CID 172601719
[(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
CID 175902521
5-chloro-N-[3-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide
CID 168885713
(1R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexan-1-ol
CID 170179508
methyl 1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridine-6-carboxylate
CID 168885407
5-(difluoromethyl)-N-[3-[2-(2-fluorophenyl)-6-(triazol-1-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide
CID 168885814
3-[6-bromo-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexan-1-amine
CID 168886292
tert-butyl 3-[1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]oxypyrazole-1-carboxylate
CID 175902476
2,5-difluoro-N-[(1S,3R)-3-[2-[2-(2-hydroxyethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]benzamide
CID 172601959
tert-butyl N-[1-[6-(2-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate
CID 11949675

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[6-(2,3-dihydrofuran-5-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[6-(2,3-dihydrofuran-5-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate (CID 168886260) is tert-butyl N-[(1S,3R)-3-[6-(2,3-dihydrofuran-5-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[6-(2,3-dihydrofuran-5-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[6-(2,3-dihydrofuran-5-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(C4=CCCO4)cc32)C1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[6-(2,3-dihydrofuran-5-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate?
The InChIKey is ZTOTVNUHBMLWRL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-27(2,3)35-26(33)30-17-8-6-9-18(14-17)32-23-15-21(24-12-7-13-34-24)29-16-22(23)31-25(32)19-10-4-5-11-20(19)28/h4-5,10-12,15-18H,6-9,13-14H2,1-3H3,(H,30,33)/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[6-(2,3-dihydrofuran-5-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate?
tert-butyl N-[(1S,3R)-3-[6-(2,3-dihydrofuran-5-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate has a molecular weight of 478.57 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[6-(2,3-dihydrofuran-5-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 168886260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).