2-[[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-5-(8-fluoro-2-methyl-3,4-dihydroquinolin-6-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C24H27F3N6O2 — CID 177156163

IUPAC2-[[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-5-(8-fluoro-2-methyl-3,4-dihydroquinolin-6-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOCCN1CC[C@@H](Nc2nn3ccc(-c4cc(F)c5c(c4)CCC(C)=N5)c3c(=O)[nH]2)C(F)(F)C1
InChIInChI=1S/C24H27F3N6O2/c1-14-3-4-15-11-16(12-18(25)20(15)28-14)17-5-8-33-21(17)22(34)30-23(31-33)29-19-6-7-32(9-10-35-2)13-24(19,26)27/h5,8,11-12,19H,3-4,6-7,9-10,13H2,1-2H3,(H2,29,30,31,34)/t19-/m1/s1
InChIKeyYQIGRQHZTNSEIG-LJQANCHMSA-N
MW488.51 g/mol
LogP3.64
Rot. Bonds6

About 2-[[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-5-(8-fluoro-2-methyl-3,4-dihydroquinolin-6-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-5-(8-fluoro-2-methyl-3,4-dihydroquinolin-6-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 177156163) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-[[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-5-(8-fluoro-2-methyl-3,4-dihydroquinolin-6-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-5-(8-fluoro-2-methyl-3,4-dihydroquinolin-6-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID177156163
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Name2-[[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-5-(8-fluoro-2-methyl-3,4-dihydroquinolin-6-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOCCN1CC[C@@H](Nc2nn3ccc(-c4cc(F)c5c(c4)CCC(C)=N5)c3c(=O)[nH]2)C(F)(F)C1
InChIInChI=1S/C24H27F3N6O2/c1-14-3-4-15-11-16(12-18(25)20(15)28-14)17-5-8-33-21(17)22(34)30-23(31-33)29-19-6-7-32(9-10-35-2)13-24(19,26)27/h5,8,11-12,19H,3-4,6-7,9-10,13H2,1-2H3,(H2,29,30,31,34)/t19-/m1/s1
InChIKeyYQIGRQHZTNSEIG-LJQANCHMSA-N
XLogP3.64
TPSA87.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-5-(8-fluoro-2-methyl-3,4-dihydroquinolin-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)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-5-(8-fluoro-2-methyl-3,4-dihydroquinolin-6-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-5-(8-fluoro-2-methyl-3,4-dihydroquinolin-6-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 177156163) is 2-[[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-5-(8-fluoro-2-methyl-3,4-dihydroquinolin-6-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-5-(8-fluoro-2-methyl-3,4-dihydroquinolin-6-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-5-(8-fluoro-2-methyl-3,4-dihydroquinolin-6-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is COCCN1CC[C@@H](Nc2nn3ccc(-c4cc(F)c5c(c4)CCC(C)=N5)c3c(=O)[nH]2)C(F)(F)C1.
What is the InChIKey of 2-[[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-5-(8-fluoro-2-methyl-3,4-dihydroquinolin-6-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is YQIGRQHZTNSEIG-LJQANCHMSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-14-3-4-15-11-16(12-18(25)20(15)28-14)17-5-8-33-21(17)22(34)30-23(31-33)29-19-6-7-32(9-10-35-2)13-24(19,26)27/h5,8,11-12,19H,3-4,6-7,9-10,13H2,1-2H3,(H2,29,30,31,34)/t19-/m1/s1.
What are the key properties of 2-[[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-5-(8-fluoro-2-methyl-3,4-dihydroquinolin-6-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-5-(8-fluoro-2-methyl-3,4-dihydroquinolin-6-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 488.51 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-5-(8-fluoro-2-methyl-3,4-dihydroquinolin-6-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 177156163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).