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

C24H24F2N6O2 — CID 170642210

IUPAC6-fluoro-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC1(N2CC[C@H](Nc3nn4cc(F)c(-c5ccc6ncccc6c5)c4c(=O)[nH]3)[C@H](F)C2)COC1
InChIInChI=1S/C24H24F2N6O2/c1-24(12-34-13-24)31-8-6-19(16(25)10-31)28-23-29-22(33)21-20(17(26)11-32(21)30-23)15-4-5-18-14(9-15)3-2-7-27-18/h2-5,7,9,11,16,19H,6,8,10,12-13H2,1H3,(H2,28,29,30,33)/t16-,19+/m1/s1
InChIKeyANBKABSSNBURMZ-APWZRJJASA-N
MW466.49 g/mol
LogP2.99
Rot. Bonds4

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

6-fluoro-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 170642210) has the molecular formula C24H24F2N6O2 and a molecular weight of 466.49 g/mol. Its IUPAC name is 6-fluoro-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-fluoro-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID170642210
Molecular FormulaC24H24F2N6O2
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name6-fluoro-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC1(N2CC[C@H](Nc3nn4cc(F)c(-c5ccc6ncccc6c5)c4c(=O)[nH]3)[C@H](F)C2)COC1
InChIInChI=1S/C24H24F2N6O2/c1-24(12-34-13-24)31-8-6-19(16(25)10-31)28-23-29-22(33)21-20(17(26)11-32(21)30-23)15-4-5-18-14(9-15)3-2-7-27-18/h2-5,7,9,11,16,19H,6,8,10,12-13H2,1H3,(H2,28,29,30,33)/t16-,19+/m1/s1
InChIKeyANBKABSSNBURMZ-APWZRJJASA-N
XLogP2.99
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-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 6-fluoro-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-fluoro-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 170642210) is 6-fluoro-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-fluoro-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-fluoro-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is CC1(N2CC[C@H](Nc3nn4cc(F)c(-c5ccc6ncccc6c5)c4c(=O)[nH]3)[C@H](F)C2)COC1.
What is the InChIKey of 6-fluoro-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ANBKABSSNBURMZ-APWZRJJASA-N. The full InChI is InChI=1S/C24H24F2N6O2/c1-24(12-34-13-24)31-8-6-19(16(25)10-31)28-23-29-22(33)21-20(17(26)11-32(21)30-23)15-4-5-18-14(9-15)3-2-7-27-18/h2-5,7,9,11,16,19H,6,8,10,12-13H2,1H3,(H2,28,29,30,33)/t16-,19+/m1/s1.
What are the key properties of 6-fluoro-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-fluoro-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 466.49 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-5-quinolin-6-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 170642210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).