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

C23H23F5N8O2 — CID 170643000

IUPACN-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@@H]2CCN(C3COC3)CC2(F)F)nn2ccc(-c3ccc4nnn(CC(F)(F)F)c4c3)c12
InChIInChI=1S/C23H23F5N8O2/c1-37-20-19-15(13-2-3-16-17(8-13)36(33-31-16)12-23(26,27)28)4-7-35(19)32-21(30-20)29-18-5-6-34(11-22(18,24)25)14-9-38-10-14/h2-4,7-8,14,18H,5-6,9-12H2,1H3,(H,29,32)/t18-/m1/s1
InChIKeyGBPWVHZBZJWSHI-GOSISDBHSA-N
MW538.48 g/mol
LogP3.23
Rot. Bonds6

About N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170643000) has the molecular formula C23H23F5N8O2 and a molecular weight of 538.48 g/mol. Its IUPAC name is N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170643000
Molecular FormulaC23H23F5N8O2
Molecular Weight538.48 g/mol
Exact Mass538.19
IUPAC NameN-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@@H]2CCN(C3COC3)CC2(F)F)nn2ccc(-c3ccc4nnn(CC(F)(F)F)c4c3)c12
InChIInChI=1S/C23H23F5N8O2/c1-37-20-19-15(13-2-3-16-17(8-13)36(33-31-16)12-23(26,27)28)4-7-35(19)32-21(30-20)29-18-5-6-34(11-22(18,24)25)14-9-38-10-14/h2-4,7-8,14,18H,5-6,9-12H2,1H3,(H,29,32)/t18-/m1/s1
InChIKeyGBPWVHZBZJWSHI-GOSISDBHSA-N
XLogP3.23
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.48
LogP ≤ 53.23
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]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[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]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170643000) is N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[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]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[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]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N[C@@H]2CCN(C3COC3)CC2(F)F)nn2ccc(-c3ccc4nnn(CC(F)(F)F)c4c3)c12.
What is the InChIKey of N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is GBPWVHZBZJWSHI-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23F5N8O2/c1-37-20-19-15(13-2-3-16-17(8-13)36(33-31-16)12-23(26,27)28)4-7-35(19)32-21(30-20)29-18-5-6-34(11-22(18,24)25)14-9-38-10-14/h2-4,7-8,14,18H,5-6,9-12H2,1H3,(H,29,32)/t18-/m1/s1.
What are the key properties of N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 538.48 g/mol, XLogP of 3.23, 6 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]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170643000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).