(3R)-3-[[4-amino-7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylpiperidin-2-one

C21H23F2N9O — CID 171733684

IUPAC(3R)-3-[[4-amino-7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylpiperidin-2-one
SMILES[2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2c(N)n/c(=N\[C@@H]3CCCN(C)C3=O)[nH]n12
InChIInChI=1S/C21H23F2N9O/c1-11-25-14-6-5-13(26-19(14)31(11)10-16(22)23)12-7-9-32-17(12)18(24)28-21(29-32)27-15-4-3-8-30(2)20(15)33/h5-7,9,15-16H,3-4,8,10H2,1-2H3,(H3,24,27,28,29)/t15-/m1/s1/i9D
InChIKeyVXSBSZYKDGALLK-RROXFWRESA-N
MW456.48 g/mol
LogP1.75
Rot. Bonds4

About (3R)-3-[[4-amino-7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylpiperidin-2-one

(3R)-3-[[4-amino-7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylpiperidin-2-one (PubChem CID 171733684) has the molecular formula C21H23F2N9O and a molecular weight of 456.48 g/mol. Its IUPAC name is (3R)-3-[[4-amino-7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-3-[[4-amino-7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylpiperidin-2-one
PubChem CID171733684
Molecular FormulaC21H23F2N9O
Molecular Weight456.48 g/mol
Exact Mass456.21
IUPAC Name(3R)-3-[[4-amino-7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylpiperidin-2-one
SMILES[2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2c(N)n/c(=N\[C@@H]3CCCN(C)C3=O)[nH]n12
InChIInChI=1S/C21H23F2N9O/c1-11-25-14-6-5-13(26-19(14)31(11)10-16(22)23)12-7-9-32-17(12)18(24)28-21(29-32)27-15-4-3-8-30(2)20(15)33/h5-7,9,15-16H,3-4,8,10H2,1-2H3,(H3,24,27,28,29)/t15-/m1/s1/i9D
InChIKeyVXSBSZYKDGALLK-RROXFWRESA-N
XLogP1.75
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[[4-amino-7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylpiperidin-2-one with MolForge

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Related Compounds

7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 171733927
7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 171733802
7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 171733960
7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 171733919
(3S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one
CID 171551433
2-[4-[[7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-methylimino-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]cyclohexyl]propan-2-ol
CID 171733844
7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3,3-difluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-N-methyl-1H-pyrrolo[2,1-f][1,2,4]triazine-2,4-diimine
CID 171733644
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;(3R)-1-ethyl-3-fluoropyrrolidine
CID 171552268
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551470
(3R)-3-[[4-amino-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]-1-methylpyrrolidin-2-one
CID 171733631
(3R)-3-[[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]-1-methylpiperidin-2-one
CID 171552079
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-methyloxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171552154

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-amino-7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylpiperidin-2-one?
The IUPAC name of (3R)-3-[[4-amino-7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylpiperidin-2-one (CID 171733684) is (3R)-3-[[4-amino-7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylpiperidin-2-one.
What is the SMILES notation for (3R)-3-[[4-amino-7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylpiperidin-2-one?
The canonical SMILES for (3R)-3-[[4-amino-7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylpiperidin-2-one is [2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2c(N)n/c(=N\[C@@H]3CCCN(C)C3=O)[nH]n12.
What is the InChIKey of (3R)-3-[[4-amino-7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylpiperidin-2-one?
The InChIKey is VXSBSZYKDGALLK-RROXFWRESA-N. The full InChI is InChI=1S/C21H23F2N9O/c1-11-25-14-6-5-13(26-19(14)31(11)10-16(22)23)12-7-9-32-17(12)18(24)28-21(29-32)27-15-4-3-8-30(2)20(15)33/h5-7,9,15-16H,3-4,8,10H2,1-2H3,(H3,24,27,28,29)/t15-/m1/s1/i9D.
What are the key properties of (3R)-3-[[4-amino-7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylpiperidin-2-one?
(3R)-3-[[4-amino-7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylpiperidin-2-one has a molecular weight of 456.48 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-amino-7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 171733684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).