tert-butyl (3S)-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C22H24F3N5O3 — CID 131749005

IUPACtert-butyl (3S)-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC2C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C22H24F3N5O3/c1-21(2,3)33-20(32)30-16-6-13(16)7-17(30)19(31)27-10-14-8-15(29-11-28-14)12-4-5-18(26-9-12)22(23,24)25/h4-5,8-9,11,13,16-17H,6-7,10H2,1-3H3,(H,27,31)/t13?,16?,17-/m0/s1
InChIKeyYSXNQFZORYAOJF-IMRCBTMISA-N
MW463.46 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl (3S)-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (3S)-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 131749005) has the molecular formula C22H24F3N5O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID131749005
Molecular FormulaC22H24F3N5O3
Molecular Weight463.46 g/mol
Exact Mass463.18
IUPAC Nametert-butyl (3S)-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC2C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C22H24F3N5O3/c1-21(2,3)33-20(32)30-16-6-13(16)7-17(30)19(31)27-10-14-8-15(29-11-28-14)12-4-5-18(26-9-12)22(23,24)25/h4-5,8-9,11,13,16-17H,6-7,10H2,1-3H3,(H,27,31)/t13?,16?,17-/m0/s1
InChIKeyYSXNQFZORYAOJF-IMRCBTMISA-N
XLogP3.57
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 131749005) is tert-butyl (3S)-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C2CC2C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.
What is the InChIKey of tert-butyl (3S)-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is YSXNQFZORYAOJF-IMRCBTMISA-N. The full InChI is InChI=1S/C22H24F3N5O3/c1-21(2,3)33-20(32)30-16-6-13(16)7-17(30)19(31)27-10-14-8-15(29-11-28-14)12-4-5-18(26-9-12)22(23,24)25/h4-5,8-9,11,13,16-17H,6-7,10H2,1-3H3,(H,27,31)/t13?,16?,17-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (3S)-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 463.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 131749005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).