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

C27H33FN4O3 — CID 168885520

IUPACtert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(C4CCCO4)cc32)C1
InChIInChI=1S/C27H33FN4O3/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/h4-5,10-11,15-18,24H,6-9,12-14H2,1-3H3,(H,30,33)/t17?,18-,24?/m1/s1
InChIKeyIBYFQEAMPKARRF-RKDDFOCISA-N
MW480.58 g/mol
LogP6.10
Rot. Bonds4

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

tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate (PubChem CID 168885520) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate
PubChem CID168885520
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Nametert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(C4CCCO4)cc32)C1
InChIInChI=1S/C27H33FN4O3/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/h4-5,10-11,15-18,24H,6-9,12-14H2,1-3H3,(H,30,33)/t17?,18-,24?/m1/s1
InChIKeyIBYFQEAMPKARRF-RKDDFOCISA-N
XLogP6.10
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate (CID 168885520) is tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(C4CCCO4)cc32)C1.
What is the InChIKey of tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate?
The InChIKey is IBYFQEAMPKARRF-RKDDFOCISA-N. The full InChI is InChI=1S/C27H33FN4O3/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/h4-5,10-11,15-18,24H,6-9,12-14H2,1-3H3,(H,30,33)/t17?,18-,24?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate?
tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate has a molecular weight of 480.58 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 168885520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).