1-[(4R)-4-[(4-amino-6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3,3-difluoropiperidin-1-yl]-2-hydroxyethanone

C19H18F3N9O2 — CID 178000752

IUPAC1-[(4R)-4-[(4-amino-6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3,3-difluoropiperidin-1-yl]-2-hydroxyethanone
SMILESNc1nc(N[C@@H]2CCN(C(=O)CO)CC2(F)F)nn2cc(F)c(-c3ccc4nccn4n3)c12
InChIInChI=1S/C19H18F3N9O2/c20-10-7-31-16(15(10)11-1-2-13-24-4-6-30(13)27-11)17(23)26-18(28-31)25-12-3-5-29(14(33)8-32)9-19(12,21)22/h1-2,4,6-7,12,32H,3,5,8-9H2,(H3,23,25,26,28)/t12-/m1/s1
InChIKeyQFFYTDZJUVTWFF-GFCCVEGCSA-N
MW461.41 g/mol
LogP0.80
Rot. Bonds4

About 1-[(4R)-4-[(4-amino-6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3,3-difluoropiperidin-1-yl]-2-hydroxyethanone

1-[(4R)-4-[(4-amino-6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3,3-difluoropiperidin-1-yl]-2-hydroxyethanone (PubChem CID 178000752) has the molecular formula C19H18F3N9O2 and a molecular weight of 461.41 g/mol. Its IUPAC name is 1-[(4R)-4-[(4-amino-6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3,3-difluoropiperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(4R)-4-[(4-amino-6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3,3-difluoropiperidin-1-yl]-2-hydroxyethanone
PubChem CID178000752
Molecular FormulaC19H18F3N9O2
Molecular Weight461.41 g/mol
Exact Mass461.15
IUPAC Name1-[(4R)-4-[(4-amino-6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3,3-difluoropiperidin-1-yl]-2-hydroxyethanone
SMILESNc1nc(N[C@@H]2CCN(C(=O)CO)CC2(F)F)nn2cc(F)c(-c3ccc4nccn4n3)c12
InChIInChI=1S/C19H18F3N9O2/c20-10-7-31-16(15(10)11-1-2-13-24-4-6-30(13)27-11)17(23)26-18(28-31)25-12-3-5-29(14(33)8-32)9-19(12,21)22/h1-2,4,6-7,12,32H,3,5,8-9H2,(H3,23,25,26,28)/t12-/m1/s1
InChIKeyQFFYTDZJUVTWFF-GFCCVEGCSA-N
XLogP0.80
TPSA138.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[(4R)-4-[(4-amino-6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3,3-difluoropiperidin-1-yl]-2-hydroxyethanone with MolForge

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Related Compounds

1-[(4R)-3,3-difluoro-4-[[6-fluoro-4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone
CID 178001082
1-[(4R)-4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone
CID 171551911
N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170657264
N-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-6-fluoro-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642342
1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone
CID 171551954
6-fluoro-5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3-fluoro-1-methylsulfonyl-3-[(E)-prop-1-enyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001048
2-N-[1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-6-fluoro-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1,1-difluoropropane;ethane
CID 171551491
2-N-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178000685
5-imidazo[1,2-b]pyridazin-6-yl-2-N-(2-oxaspiro[3.5]nonan-7-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551579
2-N-[(3R,4S)-1-(3-cyclopropyloxetan-3-yl)-3-fluoropiperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171550794
2-N-[(4R)-3,3-difluoro-1-methylsulfonylpiperidin-4-yl]-6-fluoro-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178000737
2-N-(3-ethoxycyclobutyl)-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733972

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[(4-amino-6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3,3-difluoropiperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(4R)-4-[(4-amino-6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3,3-difluoropiperidin-1-yl]-2-hydroxyethanone (CID 178000752) is 1-[(4R)-4-[(4-amino-6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3,3-difluoropiperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(4R)-4-[(4-amino-6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3,3-difluoropiperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(4R)-4-[(4-amino-6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3,3-difluoropiperidin-1-yl]-2-hydroxyethanone is Nc1nc(N[C@@H]2CCN(C(=O)CO)CC2(F)F)nn2cc(F)c(-c3ccc4nccn4n3)c12.
What is the InChIKey of 1-[(4R)-4-[(4-amino-6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3,3-difluoropiperidin-1-yl]-2-hydroxyethanone?
The InChIKey is QFFYTDZJUVTWFF-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18F3N9O2/c20-10-7-31-16(15(10)11-1-2-13-24-4-6-30(13)27-11)17(23)26-18(28-31)25-12-3-5-29(14(33)8-32)9-19(12,21)22/h1-2,4,6-7,12,32H,3,5,8-9H2,(H3,23,25,26,28)/t12-/m1/s1.
What are the key properties of 1-[(4R)-4-[(4-amino-6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3,3-difluoropiperidin-1-yl]-2-hydroxyethanone?
1-[(4R)-4-[(4-amino-6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3,3-difluoropiperidin-1-yl]-2-hydroxyethanone has a molecular weight of 461.41 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[(4-amino-6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3,3-difluoropiperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 178000752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).