6-fluoro-5-[3-(2-fluoroethyl)benzimidazol-5-yl]-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C23H24F3N7O2 — CID 177156171

IUPAC6-fluoro-5-[3-(2-fluoroethyl)benzimidazol-5-yl]-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]c(N[C@H]2CCN(C3COC3)C[C@@H]2F)nn2cc(F)c(-c3ccc4ncn(CCF)c4c3)c12
InChIInChI=1S/C23H24F3N7O2/c24-4-6-32-12-27-18-2-1-13(7-19(18)32)20-16(26)9-33-21(20)22(34)29-23(30-33)28-17-3-5-31(8-15(17)25)14-10-35-11-14/h1-2,7,9,12,14-15,17H,3-6,8,10-11H2,(H2,28,29,30,34)/t15-,17-/m0/s1
InChIKeyLVIUPOFDVHNBKC-RDJZCZTQSA-N
MW487.49 g/mol
LogP2.37
Rot. Bonds6

About 6-fluoro-5-[3-(2-fluoroethyl)benzimidazol-5-yl]-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

6-fluoro-5-[3-(2-fluoroethyl)benzimidazol-5-yl]-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 177156171) has the molecular formula C23H24F3N7O2 and a molecular weight of 487.49 g/mol. Its IUPAC name is 6-fluoro-5-[3-(2-fluoroethyl)benzimidazol-5-yl]-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-fluoro-5-[3-(2-fluoroethyl)benzimidazol-5-yl]-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID177156171
Molecular FormulaC23H24F3N7O2
Molecular Weight487.49 g/mol
Exact Mass487.19
IUPAC Name6-fluoro-5-[3-(2-fluoroethyl)benzimidazol-5-yl]-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]c(N[C@H]2CCN(C3COC3)C[C@@H]2F)nn2cc(F)c(-c3ccc4ncn(CCF)c4c3)c12
InChIInChI=1S/C23H24F3N7O2/c24-4-6-32-12-27-18-2-1-13(7-19(18)32)20-16(26)9-33-21(20)22(34)29-23(30-33)28-17-3-5-31(8-15(17)25)14-10-35-11-14/h1-2,7,9,12,14-15,17H,3-6,8,10-11H2,(H2,28,29,30,34)/t15-,17-/m0/s1
InChIKeyLVIUPOFDVHNBKC-RDJZCZTQSA-N
XLogP2.37
TPSA92.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-5-[3-(2-fluoroethyl)benzimidazol-5-yl]-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[3-(2-fluoroethyl)benzimidazol-5-yl]-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-fluoro-5-[3-(2-fluoroethyl)benzimidazol-5-yl]-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 177156171) is 6-fluoro-5-[3-(2-fluoroethyl)benzimidazol-5-yl]-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-fluoro-5-[3-(2-fluoroethyl)benzimidazol-5-yl]-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-fluoro-5-[3-(2-fluoroethyl)benzimidazol-5-yl]-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1[nH]c(N[C@H]2CCN(C3COC3)C[C@@H]2F)nn2cc(F)c(-c3ccc4ncn(CCF)c4c3)c12.
What is the InChIKey of 6-fluoro-5-[3-(2-fluoroethyl)benzimidazol-5-yl]-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is LVIUPOFDVHNBKC-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H24F3N7O2/c24-4-6-32-12-27-18-2-1-13(7-19(18)32)20-16(26)9-33-21(20)22(34)29-23(30-33)28-17-3-5-31(8-15(17)25)14-10-35-11-14/h1-2,7,9,12,14-15,17H,3-6,8,10-11H2,(H2,28,29,30,34)/t15-,17-/m0/s1.
What are the key properties of 6-fluoro-5-[3-(2-fluoroethyl)benzimidazol-5-yl]-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-fluoro-5-[3-(2-fluoroethyl)benzimidazol-5-yl]-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 487.49 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[3-(2-fluoroethyl)benzimidazol-5-yl]-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 177156171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).