2-[[(4R)-3-ethyl-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-6-fluoro-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C25H26F2N6O2 — CID 170642087

IUPAC2-[[(4R)-3-ethyl-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-6-fluoro-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC1(F)CN(C2COC2)CC[C@H]1Nc1nn2cc(F)c(-c3ccc4ncccc4c3)c2c(=O)[nH]1
InChIInChI=1S/C25H26F2N6O2/c1-2-25(27)14-32(17-12-35-13-17)9-7-20(25)29-24-30-23(34)22-21(18(26)11-33(22)31-24)16-5-6-19-15(10-16)4-3-8-28-19/h3-6,8,10-11,17,20H,2,7,9,12-14H2,1H3,(H2,29,30,31,34)/t20-,25?/m1/s1
InChIKeyRNELAYIXBABGDG-VGOKPJQXSA-N
MW480.52 g/mol
LogP3.38
Rot. Bonds5

About 2-[[(4R)-3-ethyl-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-6-fluoro-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[[(4R)-3-ethyl-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-6-fluoro-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 170642087) has the molecular formula C25H26F2N6O2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[[(4R)-3-ethyl-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-6-fluoro-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[[(4R)-3-ethyl-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-6-fluoro-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID170642087
Molecular FormulaC25H26F2N6O2
Molecular Weight480.52 g/mol
Exact Mass480.21
IUPAC Name2-[[(4R)-3-ethyl-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-6-fluoro-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC1(F)CN(C2COC2)CC[C@H]1Nc1nn2cc(F)c(-c3ccc4ncccc4c3)c2c(=O)[nH]1
InChIInChI=1S/C25H26F2N6O2/c1-2-25(27)14-32(17-12-35-13-17)9-7-20(25)29-24-30-23(34)22-21(18(26)11-33(22)31-24)16-5-6-19-15(10-16)4-3-8-28-19/h3-6,8,10-11,17,20H,2,7,9,12-14H2,1H3,(H2,29,30,31,34)/t20-,25?/m1/s1
InChIKeyRNELAYIXBABGDG-VGOKPJQXSA-N
XLogP3.38
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(4R)-3-ethyl-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-6-fluoro-5-quinolin-6-yl-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 2-[[(4R)-3-ethyl-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-6-fluoro-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[[(4R)-3-ethyl-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-6-fluoro-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 170642087) is 2-[[(4R)-3-ethyl-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-6-fluoro-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[[(4R)-3-ethyl-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-6-fluoro-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[[(4R)-3-ethyl-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-6-fluoro-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is CCC1(F)CN(C2COC2)CC[C@H]1Nc1nn2cc(F)c(-c3ccc4ncccc4c3)c2c(=O)[nH]1.
What is the InChIKey of 2-[[(4R)-3-ethyl-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-6-fluoro-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is RNELAYIXBABGDG-VGOKPJQXSA-N. The full InChI is InChI=1S/C25H26F2N6O2/c1-2-25(27)14-32(17-12-35-13-17)9-7-20(25)29-24-30-23(34)22-21(18(26)11-33(22)31-24)16-5-6-19-15(10-16)4-3-8-28-19/h3-6,8,10-11,17,20H,2,7,9,12-14H2,1H3,(H2,29,30,31,34)/t20-,25?/m1/s1.
What are the key properties of 2-[[(4R)-3-ethyl-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-6-fluoro-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[[(4R)-3-ethyl-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-6-fluoro-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 480.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-3-ethyl-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-6-fluoro-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 170642087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).