[3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

C19H19F2N5O — CID 170636240

IUPAC[3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC(C#Cc2ccccc2C(F)F)C1)N1CC[C@@H](c2cn[nH]n2)C1
InChIInChI=1S/C19H19F2N5O/c20-18(21)16-4-2-1-3-14(16)6-5-13-10-26(11-13)19(27)25-8-7-15(12-25)17-9-22-24-23-17/h1-4,9,13,15,18H,7-8,10-12H2,(H,22,23,24)/t15-/m1/s1
InChIKeyAFUCKLQNIRMBIW-OAHLLOKOSA-N
MW371.39 g/mol
LogP2.64
Rot. Bonds2

About [3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

[3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 170636240) has the molecular formula C19H19F2N5O and a molecular weight of 371.39 g/mol. Its IUPAC name is [3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID170636240
Molecular FormulaC19H19F2N5O
Molecular Weight371.39 g/mol
Exact Mass371.16
IUPAC Name[3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC(C#Cc2ccccc2C(F)F)C1)N1CC[C@@H](c2cn[nH]n2)C1
InChIInChI=1S/C19H19F2N5O/c20-18(21)16-4-2-1-3-14(16)6-5-13-10-26(11-13)19(27)25-8-7-15(12-25)17-9-22-24-23-17/h1-4,9,13,15,18H,7-8,10-12H2,(H,22,23,24)/t15-/m1/s1
InChIKeyAFUCKLQNIRMBIW-OAHLLOKOSA-N
XLogP2.64
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 170636240) is [3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is O=C(N1CC(C#Cc2ccccc2C(F)F)C1)N1CC[C@@H](c2cn[nH]n2)C1.
What is the InChIKey of [3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is AFUCKLQNIRMBIW-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19F2N5O/c20-18(21)16-4-2-1-3-14(16)6-5-13-10-26(11-13)19(27)25-8-7-15(12-25)17-9-22-24-23-17/h1-4,9,13,15,18H,7-8,10-12H2,(H,22,23,24)/t15-/m1/s1.
What are the key properties of [3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
[3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 371.39 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170636240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).