2-[(1S,5R)-3-[2-[[(1S)-1-cyclopropylethyl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propanoic acid

C18H23F3N4O2 — CID 175435555

IUPAC2-[(1S,5R)-3-[2-[[(1S)-1-cyclopropylethyl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propanoic acid
SMILESCC(C(=O)O)C1[C@H]2CN(c3cc(C(F)(F)F)nc(N[C@@H](C)C4CC4)n3)C[C@@H]12
InChIInChI=1S/C18H23F3N4O2/c1-8(16(26)27)15-11-6-25(7-12(11)15)14-5-13(18(19,20)21)23-17(24-14)22-9(2)10-3-4-10/h5,8-12,15H,3-4,6-7H2,1-2H3,(H,26,27)(H,22,23,24)/t8?,9-,11-,12+,15?/m0/s1
InChIKeyYEVRXUQHKPDRED-NASVAJKQSA-N
MW384.40 g/mol
LogP3.11
Rot. Bonds6

About 2-[(1S,5R)-3-[2-[[(1S)-1-cyclopropylethyl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propanoic acid

2-[(1S,5R)-3-[2-[[(1S)-1-cyclopropylethyl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propanoic acid (PubChem CID 175435555) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[2-[[(1S)-1-cyclopropylethyl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[(1S,5R)-3-[2-[[(1S)-1-cyclopropylethyl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propanoic acid
PubChem CID175435555
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Name2-[(1S,5R)-3-[2-[[(1S)-1-cyclopropylethyl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propanoic acid
SMILESCC(C(=O)O)C1[C@H]2CN(c3cc(C(F)(F)F)nc(N[C@@H](C)C4CC4)n3)C[C@@H]12
InChIInChI=1S/C18H23F3N4O2/c1-8(16(26)27)15-11-6-25(7-12(11)15)14-5-13(18(19,20)21)23-17(24-14)22-9(2)10-3-4-10/h5,8-12,15H,3-4,6-7H2,1-2H3,(H,26,27)(H,22,23,24)/t8?,9-,11-,12+,15?/m0/s1
InChIKeyYEVRXUQHKPDRED-NASVAJKQSA-N
XLogP3.11
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,5R)-3-[2-[[(1S)-1-cyclopropylethyl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propanoic acid with MolForge

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Related Compounds

Ketohexokinase inhibitor 1
CID 129278694
US10174007, Example 5
CID 129278758
methyl 2-(rel-(1R,5S,6r)-3-(2-((S)-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl)acetate
CID 129303147
(3S*,4S*)-4-cyclopropyl-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-3-pyrrolidinecarboxylic acid
CID 72934948
US10174007, Example 6
CID 129278511
US11634410, Example 47
CID 129303148
US11634410, Example 14
CID 129309712
US11634410, Example 28
CID 129309718
US11634410, Example 25
CID 129309725
US10174007, Example 42
CID 129309861
US10174007, Example 43
CID 138374780
US10988463, Example 42
CID 142773158

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[2-[[(1S)-1-cyclopropylethyl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propanoic acid?
The IUPAC name of 2-[(1S,5R)-3-[2-[[(1S)-1-cyclopropylethyl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propanoic acid (CID 175435555) is 2-[(1S,5R)-3-[2-[[(1S)-1-cyclopropylethyl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propanoic acid.
What is the SMILES notation for 2-[(1S,5R)-3-[2-[[(1S)-1-cyclopropylethyl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propanoic acid?
The canonical SMILES for 2-[(1S,5R)-3-[2-[[(1S)-1-cyclopropylethyl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propanoic acid is CC(C(=O)O)C1[C@H]2CN(c3cc(C(F)(F)F)nc(N[C@@H](C)C4CC4)n3)C[C@@H]12.
What is the InChIKey of 2-[(1S,5R)-3-[2-[[(1S)-1-cyclopropylethyl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propanoic acid?
The InChIKey is YEVRXUQHKPDRED-NASVAJKQSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-8(16(26)27)15-11-6-25(7-12(11)15)14-5-13(18(19,20)21)23-17(24-14)22-9(2)10-3-4-10/h5,8-12,15H,3-4,6-7H2,1-2H3,(H,26,27)(H,22,23,24)/t8?,9-,11-,12+,15?/m0/s1.
What are the key properties of 2-[(1S,5R)-3-[2-[[(1S)-1-cyclopropylethyl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propanoic acid?
2-[(1S,5R)-3-[2-[[(1S)-1-cyclopropylethyl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propanoic acid has a molecular weight of 384.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[2-[[(1S)-1-cyclopropylethyl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propanoic acid is sourced from PubChem (CID 175435555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).