N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C23H25F3N8O2 — CID 170641889

IUPACN-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@@H]2CCN(C3COC3)CC2(F)F)nn2ccc(-c3ccc4nnn(CCF)c4c3)c12
InChIInChI=1S/C23H25F3N8O2/c1-35-21-20-16(14-2-3-17-18(10-14)33(9-6-24)31-29-17)4-8-34(20)30-22(28-21)27-19-5-7-32(13-23(19,25)26)15-11-36-12-15/h2-4,8,10,15,19H,5-7,9,11-13H2,1H3,(H,27,30)/t19-/m1/s1
InChIKeyMADIGAHTCSBTOS-LJQANCHMSA-N
MW502.50 g/mol
LogP2.64
Rot. Bonds7

About N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-(2-fluoroethyl)benzotriazol-5-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-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170641889) has the molecular formula C23H25F3N8O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-(2-fluoroethyl)benzotriazol-5-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-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170641889
Molecular FormulaC23H25F3N8O2
Molecular Weight502.50 g/mol
Exact Mass502.21
IUPAC NameN-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@@H]2CCN(C3COC3)CC2(F)F)nn2ccc(-c3ccc4nnn(CCF)c4c3)c12
InChIInChI=1S/C23H25F3N8O2/c1-35-21-20-16(14-2-3-17-18(10-14)33(9-6-24)31-29-17)4-8-34(20)30-22(28-21)27-19-5-7-32(13-23(19,25)26)15-11-36-12-15/h2-4,8,10,15,19H,5-7,9,11-13H2,1H3,(H,27,30)/t19-/m1/s1
InChIKeyMADIGAHTCSBTOS-LJQANCHMSA-N
XLogP2.64
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-[3-(2-fluoroethyl)benzotriazol-5-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-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170641889) is N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-(2-fluoroethyl)benzotriazol-5-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-[3-(2-fluoroethyl)benzotriazol-5-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-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N[C@@H]2CCN(C3COC3)CC2(F)F)nn2ccc(-c3ccc4nnn(CCF)c4c3)c12.
What is the InChIKey of N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is MADIGAHTCSBTOS-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25F3N8O2/c1-35-21-20-16(14-2-3-17-18(10-14)33(9-6-24)31-29-17)4-8-34(20)30-22(28-21)27-19-5-7-32(13-23(19,25)26)15-11-36-12-15/h2-4,8,10,15,19H,5-7,9,11-13H2,1H3,(H,27,30)/t19-/m1/s1.
What are the key properties of N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-(2-fluoroethyl)benzotriazol-5-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-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 502.50 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170641889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).