[4-[[2-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid

C31H41FN6O4 — CID 66824436

IUPAC[4-[[2-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(NC(=O)c2cc(F)cnc2Nc2cccc(C(=O)N[C@H]3CN4CCC3CC4)c2)CC1
InChIInChI=1S/C31H41FN6O4/c1-31(2,3)38(30(41)42)24-9-7-22(8-10-24)35-29(40)25-16-21(32)17-33-27(25)34-23-6-4-5-20(15-23)28(39)36-26-18-37-13-11-19(26)12-14-37/h4-6,15-17,19,22,24,26H,7-14,18H2,1-3H3,(H,33,34)(H,35,40)(H,36,39)(H,41,42)/t22?,24?,26-/m0/s1
InChIKeyDSYZBXHJNOLOQH-GNCHDMCWSA-N
MW580.71 g/mol
LogP4.61
Rot. Bonds7

About [4-[[2-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid

[4-[[2-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid (PubChem CID 66824436) has the molecular formula C31H41FN6O4 and a molecular weight of 580.71 g/mol. Its IUPAC name is [4-[[2-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-[[2-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid
PubChem CID66824436
Molecular FormulaC31H41FN6O4
Molecular Weight580.71 g/mol
Exact Mass580.32
IUPAC Name[4-[[2-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(NC(=O)c2cc(F)cnc2Nc2cccc(C(=O)N[C@H]3CN4CCC3CC4)c2)CC1
InChIInChI=1S/C31H41FN6O4/c1-31(2,3)38(30(41)42)24-9-7-22(8-10-24)35-29(40)25-16-21(32)17-33-27(25)34-23-6-4-5-20(15-23)28(39)36-26-18-37-13-11-19(26)12-14-37/h4-6,15-17,19,22,24,26H,7-14,18H2,1-3H3,(H,33,34)(H,35,40)(H,36,39)(H,41,42)/t22?,24?,26-/m0/s1
InChIKeyDSYZBXHJNOLOQH-GNCHDMCWSA-N
XLogP4.61
TPSA126.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.71
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [4-[[2-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid?
The IUPAC name of [4-[[2-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid (CID 66824436) is [4-[[2-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid.
What is the SMILES notation for [4-[[2-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid?
The canonical SMILES for [4-[[2-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1CCC(NC(=O)c2cc(F)cnc2Nc2cccc(C(=O)N[C@H]3CN4CCC3CC4)c2)CC1.
What is the InChIKey of [4-[[2-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid?
The InChIKey is DSYZBXHJNOLOQH-GNCHDMCWSA-N. The full InChI is InChI=1S/C31H41FN6O4/c1-31(2,3)38(30(41)42)24-9-7-22(8-10-24)35-29(40)25-16-21(32)17-33-27(25)34-23-6-4-5-20(15-23)28(39)36-26-18-37-13-11-19(26)12-14-37/h4-6,15-17,19,22,24,26H,7-14,18H2,1-3H3,(H,33,34)(H,35,40)(H,36,39)(H,41,42)/t22?,24?,26-/m0/s1.
What are the key properties of [4-[[2-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid?
[4-[[2-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid has a molecular weight of 580.71 g/mol, XLogP of 4.61, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-tert-butylcarbamic acid is sourced from PubChem (CID 66824436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).