tert-butyl N-[1-[[6-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methylamino]-1-oxopropan-2-yl]carbamate

C22H24F3N5O4 — CID 69298497

IUPACtert-butyl N-[1-[[6-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2ccco2)n1
InChIInChI=1S/C22H24F3N5O4/c1-13(27-20(32)34-21(2,3)4)19(31)26-12-14-7-5-9-18(28-14)30-15(16-8-6-10-33-16)11-17(29-30)22(23,24)25/h5-11,13H,12H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyLWPTYRZARXJICW-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.08
Rot. Bonds6

About tert-butyl N-[1-[[6-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[6-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 69298497) has the molecular formula C22H24F3N5O4 and a molecular weight of 479.46 g/mol. Its IUPAC name is tert-butyl N-[1-[[6-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[6-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methylamino]-1-oxopropan-2-yl]carbamate
PubChem CID69298497
Molecular FormulaC22H24F3N5O4
Molecular Weight479.46 g/mol
Exact Mass479.18
IUPAC Nametert-butyl N-[1-[[6-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2ccco2)n1
InChIInChI=1S/C22H24F3N5O4/c1-13(27-20(32)34-21(2,3)4)19(31)26-12-14-7-5-9-18(28-14)30-15(16-8-6-10-33-16)11-17(29-30)22(23,24)25/h5-11,13H,12H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyLWPTYRZARXJICW-UHFFFAOYSA-N
XLogP4.08
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[6-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[6-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methylamino]-1-oxopropan-2-yl]carbamate (CID 69298497) is tert-butyl N-[1-[[6-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[6-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[6-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methylamino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2ccco2)n1.
What is the InChIKey of tert-butyl N-[1-[[6-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is LWPTYRZARXJICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O4/c1-13(27-20(32)34-21(2,3)4)19(31)26-12-14-7-5-9-18(28-14)30-15(16-8-6-10-33-16)11-17(29-30)22(23,24)25/h5-11,13H,12H2,1-4H3,(H,26,31)(H,27,32).
What are the key properties of tert-butyl N-[1-[[6-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[6-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 479.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[6-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 69298497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).