acetylene;2-[(1R,5S)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

C17H19F3N4O2 — CID 145344275

IUPACacetylene;2-[(1R,5S)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC#C.O=C(O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(N4CCC4)n3)C[C@@H]12
InChIInChI=1S/C15H17F3N4O2.C2H2/c16-15(17,18)11-5-12(20-14(19-11)21-2-1-3-21)22-6-9-8(4-13(23)24)10(9)7-22;1-2/h5,8-10H,1-4,6-7H2,(H,23,24);1-2H/t8?,9-,10+;
InChIKeyNJONSJCKMPJLHO-NJOOWJKCSA-N
MW368.36 g/mol
LogP2.11
Rot. Bonds4

About acetylene;2-[(1R,5S)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

acetylene;2-[(1R,5S)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 145344275) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is acetylene;2-[(1R,5S)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Nameacetylene;2-[(1R,5S)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID145344275
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Nameacetylene;2-[(1R,5S)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC#C.O=C(O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(N4CCC4)n3)C[C@@H]12
InChIInChI=1S/C15H17F3N4O2.C2H2/c16-15(17,18)11-5-12(20-14(19-11)21-2-1-3-21)22-6-9-8(4-13(23)24)10(9)7-22;1-2/h5,8-10H,1-4,6-7H2,(H,23,24);1-2H/t8?,9-,10+;
InChIKeyNJONSJCKMPJLHO-NJOOWJKCSA-N
XLogP2.11
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;2-[(1R,5S)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of acetylene;2-[(1R,5S)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 145344275) is acetylene;2-[(1R,5S)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for acetylene;2-[(1R,5S)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for acetylene;2-[(1R,5S)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is C#C.O=C(O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(N4CCC4)n3)C[C@@H]12.
What is the InChIKey of acetylene;2-[(1R,5S)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is NJONSJCKMPJLHO-NJOOWJKCSA-N. The full InChI is InChI=1S/C15H17F3N4O2.C2H2/c16-15(17,18)11-5-12(20-14(19-11)21-2-1-3-21)22-6-9-8(4-13(23)24)10(9)7-22;1-2/h5,8-10H,1-4,6-7H2,(H,23,24);1-2H/t8?,9-,10+;.
What are the key properties of acetylene;2-[(1R,5S)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
acetylene;2-[(1R,5S)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 368.36 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[(1R,5S)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 145344275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).