tert-butyl (6S)-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

C23H26F3N5O3 — CID 118008224

IUPACtert-butyl (6S)-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C23H26F3N5O3/c1-21(2,3)34-20(33)31-12-22(6-7-22)9-17(31)19(32)28-11-15-8-16(30-13-29-15)14-4-5-18(27-10-14)23(24,25)26/h4-5,8,10,13,17H,6-7,9,11-12H2,1-3H3,(H,28,32)/t17-/m0/s1
InChIKeyHCGSWOUMLLOLGQ-KRWDZBQOSA-N
MW477.49 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl (6S)-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (6S)-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 118008224) has the molecular formula C23H26F3N5O3 and a molecular weight of 477.49 g/mol. Its IUPAC name is tert-butyl (6S)-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID118008224
Molecular FormulaC23H26F3N5O3
Molecular Weight477.49 g/mol
Exact Mass477.20
IUPAC Nametert-butyl (6S)-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C23H26F3N5O3/c1-21(2,3)34-20(33)31-12-22(6-7-22)9-17(31)19(32)28-11-15-8-16(30-13-29-15)14-4-5-18(27-10-14)23(24,25)26/h4-5,8,10,13,17H,6-7,9,11-12H2,1-3H3,(H,28,32)/t17-/m0/s1
InChIKeyHCGSWOUMLLOLGQ-KRWDZBQOSA-N
XLogP3.96
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl (6S)-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 118008224) is tert-butyl (6S)-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.
What is the InChIKey of tert-butyl (6S)-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is HCGSWOUMLLOLGQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26F3N5O3/c1-21(2,3)34-20(33)31-12-22(6-7-22)9-17(31)19(32)28-11-15-8-16(30-13-29-15)14-4-5-18(27-10-14)23(24,25)26/h4-5,8,10,13,17H,6-7,9,11-12H2,1-3H3,(H,28,32)/t17-/m0/s1.
What are the key properties of tert-butyl (6S)-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl (6S)-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 477.49 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 118008224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).