3,3-difluoro-1-[[5-(triazol-2-yl)-3-pyridinyl]methyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one

C18H12F5N5O2 — CID 121361899

IUPAC3,3-difluoro-1-[[5-(triazol-2-yl)-3-pyridinyl]methyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one
SMILESO=C1N(Cc2cncc(-n3nccn3)c2)c2cccc([C@@H](O)C(F)(F)F)c2C1(F)F
InChIInChI=1S/C18H12F5N5O2/c19-17(20)14-12(15(29)18(21,22)23)2-1-3-13(14)27(16(17)30)9-10-6-11(8-24-7-10)28-25-4-5-26-28/h1-8,15,29H,9H2/t15-/m1/s1
InChIKeyBVVHGCOJSDIOLF-OAHLLOKOSA-N
MW425.32 g/mol
LogP2.90
Rot. Bonds4

About 3,3-difluoro-1-[[5-(triazol-2-yl)-3-pyridinyl]methyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one

3,3-difluoro-1-[[5-(triazol-2-yl)-3-pyridinyl]methyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one (PubChem CID 121361899) has the molecular formula C18H12F5N5O2 and a molecular weight of 425.32 g/mol. Its IUPAC name is 3,3-difluoro-1-[[5-(triazol-2-yl)-3-pyridinyl]methyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one.

Molecular Properties

Compound Name3,3-difluoro-1-[[5-(triazol-2-yl)-3-pyridinyl]methyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one
PubChem CID121361899
Molecular FormulaC18H12F5N5O2
Molecular Weight425.32 g/mol
Exact Mass425.09
IUPAC Name3,3-difluoro-1-[[5-(triazol-2-yl)-3-pyridinyl]methyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one
SMILESO=C1N(Cc2cncc(-n3nccn3)c2)c2cccc([C@@H](O)C(F)(F)F)c2C1(F)F
InChIInChI=1S/C18H12F5N5O2/c19-17(20)14-12(15(29)18(21,22)23)2-1-3-13(14)27(16(17)30)9-10-6-11(8-24-7-10)28-25-4-5-26-28/h1-8,15,29H,9H2/t15-/m1/s1
InChIKeyBVVHGCOJSDIOLF-OAHLLOKOSA-N
XLogP2.90
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[[5-(triazol-2-yl)-3-pyridinyl]methyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one?
The IUPAC name of 3,3-difluoro-1-[[5-(triazol-2-yl)-3-pyridinyl]methyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one (CID 121361899) is 3,3-difluoro-1-[[5-(triazol-2-yl)-3-pyridinyl]methyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one.
What is the SMILES notation for 3,3-difluoro-1-[[5-(triazol-2-yl)-3-pyridinyl]methyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one?
The canonical SMILES for 3,3-difluoro-1-[[5-(triazol-2-yl)-3-pyridinyl]methyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one is O=C1N(Cc2cncc(-n3nccn3)c2)c2cccc([C@@H](O)C(F)(F)F)c2C1(F)F.
What is the InChIKey of 3,3-difluoro-1-[[5-(triazol-2-yl)-3-pyridinyl]methyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one?
The InChIKey is BVVHGCOJSDIOLF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H12F5N5O2/c19-17(20)14-12(15(29)18(21,22)23)2-1-3-13(14)27(16(17)30)9-10-6-11(8-24-7-10)28-25-4-5-26-28/h1-8,15,29H,9H2/t15-/m1/s1.
What are the key properties of 3,3-difluoro-1-[[5-(triazol-2-yl)-3-pyridinyl]methyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one?
3,3-difluoro-1-[[5-(triazol-2-yl)-3-pyridinyl]methyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one has a molecular weight of 425.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[[5-(triazol-2-yl)-3-pyridinyl]methyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one is sourced from PubChem (CID 121361899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).