tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylamino]-2H-pyridin-5-yl]cyclohexyl]carbamate

C24H32F2N4O3 — CID 66824336

IUPACtert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylamino]-2H-pyridin-5-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C2=C(NCc3ccc(F)cc3)N(C(N)=O)CC(F)=C2)CC1
InChIInChI=1S/C24H32F2N4O3/c1-24(2,3)33-23(32)29-19-10-6-16(7-11-19)20-12-18(26)14-30(22(27)31)21(20)28-13-15-4-8-17(25)9-5-15/h4-5,8-9,12,16,19,28H,6-7,10-11,13-14H2,1-3H3,(H2,27,31)(H,29,32)
InChIKeyLKNGGWPNTKDJJW-UHFFFAOYSA-N
MW462.54 g/mol
LogP4.46
Rot. Bonds5

About tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylamino]-2H-pyridin-5-yl]cyclohexyl]carbamate

tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylamino]-2H-pyridin-5-yl]cyclohexyl]carbamate (PubChem CID 66824336) has the molecular formula C24H32F2N4O3 and a molecular weight of 462.54 g/mol. Its IUPAC name is tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylamino]-2H-pyridin-5-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylamino]-2H-pyridin-5-yl]cyclohexyl]carbamate
PubChem CID66824336
Molecular FormulaC24H32F2N4O3
Molecular Weight462.54 g/mol
Exact Mass462.24
IUPAC Nametert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylamino]-2H-pyridin-5-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C2=C(NCc3ccc(F)cc3)N(C(N)=O)CC(F)=C2)CC1
InChIInChI=1S/C24H32F2N4O3/c1-24(2,3)33-23(32)29-19-10-6-16(7-11-19)20-12-18(26)14-30(22(27)31)21(20)28-13-15-4-8-17(25)9-5-15/h4-5,8-9,12,16,19,28H,6-7,10-11,13-14H2,1-3H3,(H2,27,31)(H,29,32)
InChIKeyLKNGGWPNTKDJJW-UHFFFAOYSA-N
XLogP4.46
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylamino]-2H-pyridin-5-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylamino]-2H-pyridin-5-yl]cyclohexyl]carbamate (CID 66824336) is tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylamino]-2H-pyridin-5-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylamino]-2H-pyridin-5-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylamino]-2H-pyridin-5-yl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(C2=C(NCc3ccc(F)cc3)N(C(N)=O)CC(F)=C2)CC1.
What is the InChIKey of tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylamino]-2H-pyridin-5-yl]cyclohexyl]carbamate?
The InChIKey is LKNGGWPNTKDJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N4O3/c1-24(2,3)33-23(32)29-19-10-6-16(7-11-19)20-12-18(26)14-30(22(27)31)21(20)28-13-15-4-8-17(25)9-5-15/h4-5,8-9,12,16,19,28H,6-7,10-11,13-14H2,1-3H3,(H2,27,31)(H,29,32).
What are the key properties of tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylamino]-2H-pyridin-5-yl]cyclohexyl]carbamate?
tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylamino]-2H-pyridin-5-yl]cyclohexyl]carbamate has a molecular weight of 462.54 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylamino]-2H-pyridin-5-yl]cyclohexyl]carbamate is sourced from PubChem (CID 66824336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).