N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C22H22F3N7O2 — CID 170643324

IUPACN-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@@H]2CCN(C3COC3)CC2(F)F)nn2ccc(-c3cc(F)c4nccn4c3)c12
InChIInChI=1S/C22H22F3N7O2/c1-33-20-18-15(13-8-16(23)19-26-4-7-30(19)9-13)2-6-32(18)29-21(28-20)27-17-3-5-31(12-22(17,24)25)14-10-34-11-14/h2,4,6-9,14,17H,3,5,10-12H2,1H3,(H,27,29)/t17-/m1/s1
InChIKeyUJTUGOOSLDBNJK-QGZVFWFLSA-N
MW473.46 g/mol
LogP2.71
Rot. Bonds5

About N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170643324) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170643324
Molecular FormulaC22H22F3N7O2
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC NameN-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@@H]2CCN(C3COC3)CC2(F)F)nn2ccc(-c3cc(F)c4nccn4c3)c12
InChIInChI=1S/C22H22F3N7O2/c1-33-20-18-15(13-8-16(23)19-26-4-7-30(19)9-13)2-6-32(18)29-21(28-20)27-17-3-5-31(12-22(17,24)25)14-10-34-11-14/h2,4,6-9,14,17H,3,5,10-12H2,1H3,(H,27,29)/t17-/m1/s1
InChIKeyUJTUGOOSLDBNJK-QGZVFWFLSA-N
XLogP2.71
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170643324) is N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N[C@@H]2CCN(C3COC3)CC2(F)F)nn2ccc(-c3cc(F)c4nccn4c3)c12.
What is the InChIKey of N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is UJTUGOOSLDBNJK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22F3N7O2/c1-33-20-18-15(13-8-16(23)19-26-4-7-30(19)9-13)2-6-32(18)29-21(28-20)27-17-3-5-31(12-22(17,24)25)14-10-34-11-14/h2,4,6-9,14,17H,3,5,10-12H2,1H3,(H,27,29)/t17-/m1/s1.
What are the key properties of N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 473.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170643324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).