(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

C19H20F2N10O — CID 171552079

IUPAC(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
SMILESCN1CCC[C@@H](Nc2nc(N)c3c(-c4ccc5nnn(CC(F)F)c5n4)ccn3n2)C1=O
InChIInChI=1S/C19H20F2N10O/c1-29-7-2-3-13(18(29)32)24-19-25-16(22)15-10(6-8-30(15)27-19)11-4-5-12-17(23-11)31(28-26-12)9-14(20)21/h4-6,8,13-14H,2-3,7,9H2,1H3,(H3,22,24,25,27)/t13-/m1/s1
InChIKeyLVRMHFHWSWZLMC-CYBMUJFWSA-N
MW442.43 g/mol
LogP1.42
Rot. Bonds5

About (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

(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 (PubChem CID 171552079) has the molecular formula C19H20F2N10O and a molecular weight of 442.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171552079
Molecular FormulaC19H20F2N10O
Molecular Weight442.43 g/mol
Exact Mass442.18
IUPAC Name(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
SMILESCN1CCC[C@@H](Nc2nc(N)c3c(-c4ccc5nnn(CC(F)F)c5n4)ccn3n2)C1=O
InChIInChI=1S/C19H20F2N10O/c1-29-7-2-3-13(18(29)32)24-19-25-16(22)15-10(6-8-30(15)27-19)11-4-5-12-17(23-11)31(28-26-12)9-14(20)21/h4-6,8,13-14H,2-3,7,9H2,1H3,(H3,22,24,25,27)/t13-/m1/s1
InChIKeyLVRMHFHWSWZLMC-CYBMUJFWSA-N
XLogP1.42
TPSA132.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(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
1-[(3R,4S)-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]-4-fluoropyrrolidin-1-yl]ethanone
CID 171733648
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
3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpiperidin-2-one
CID 174200231
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-(2-fluoro-2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733663
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(3-propan-2-yloxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551694
(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
3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one
CID 174202903
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
CID 171551370
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733703
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
2-N-[(3R,4S)-1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551081

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCC[C@@H](Nc2nc(N)c3c(-c4ccc5nnn(CC(F)F)c5n4)ccn3n2)C1=O.
What is the InChIKey of (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?
The InChIKey is LVRMHFHWSWZLMC-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20F2N10O/c1-29-7-2-3-13(18(29)32)24-19-25-16(22)15-10(6-8-30(15)27-19)11-4-5-12-17(23-11)31(28-26-12)9-14(20)21/h4-6,8,13-14H,2-3,7,9H2,1H3,(H3,22,24,25,27)/t13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 442.43 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171552079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).