N-[(3R,4R)-1-(benzenesulfonyl)-3-fluoropiperidin-4-yl]-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine

C20H23F2N5O2S — CID 170063901

IUPACN-[(3R,4R)-1-(benzenesulfonyl)-3-fluoropiperidin-4-yl]-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCC(C)c1cc(F)c2cnc(N[C@@H]3CCN(S(=O)(=O)c4ccccc4)C[C@H]3F)nn12
InChIInChI=1S/C20H23F2N5O2S/c1-13(2)18-10-15(21)19-11-23-20(25-27(18)19)24-17-8-9-26(12-16(17)22)30(28,29)14-6-4-3-5-7-14/h3-7,10-11,13,16-17H,8-9,12H2,1-2H3,(H,24,25)/t16-,17-/m1/s1
InChIKeyWGCMOBHWLIOFOZ-IAGOWNOFSA-N
MW435.50 g/mol
LogP3.20
Rot. Bonds5

About N-[(3R,4R)-1-(benzenesulfonyl)-3-fluoropiperidin-4-yl]-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine

N-[(3R,4R)-1-(benzenesulfonyl)-3-fluoropiperidin-4-yl]-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170063901) has the molecular formula C20H23F2N5O2S and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[(3R,4R)-1-(benzenesulfonyl)-3-fluoropiperidin-4-yl]-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-[(3R,4R)-1-(benzenesulfonyl)-3-fluoropiperidin-4-yl]-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170063901
Molecular FormulaC20H23F2N5O2S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC NameN-[(3R,4R)-1-(benzenesulfonyl)-3-fluoropiperidin-4-yl]-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCC(C)c1cc(F)c2cnc(N[C@@H]3CCN(S(=O)(=O)c4ccccc4)C[C@H]3F)nn12
InChIInChI=1S/C20H23F2N5O2S/c1-13(2)18-10-15(21)19-11-23-20(25-27(18)19)24-17-8-9-26(12-16(17)22)30(28,29)14-6-4-3-5-7-14/h3-7,10-11,13,16-17H,8-9,12H2,1-2H3,(H,24,25)/t16-,17-/m1/s1
InChIKeyWGCMOBHWLIOFOZ-IAGOWNOFSA-N
XLogP3.20
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(benzenesulfonyl)-3-fluoropiperidin-4-yl]-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-[(3R,4R)-1-(benzenesulfonyl)-3-fluoropiperidin-4-yl]-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170063901) is N-[(3R,4R)-1-(benzenesulfonyl)-3-fluoropiperidin-4-yl]-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-[(3R,4R)-1-(benzenesulfonyl)-3-fluoropiperidin-4-yl]-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-[(3R,4R)-1-(benzenesulfonyl)-3-fluoropiperidin-4-yl]-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine is CC(C)c1cc(F)c2cnc(N[C@@H]3CCN(S(=O)(=O)c4ccccc4)C[C@H]3F)nn12.
What is the InChIKey of N-[(3R,4R)-1-(benzenesulfonyl)-3-fluoropiperidin-4-yl]-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is WGCMOBHWLIOFOZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H23F2N5O2S/c1-13(2)18-10-15(21)19-11-23-20(25-27(18)19)24-17-8-9-26(12-16(17)22)30(28,29)14-6-4-3-5-7-14/h3-7,10-11,13,16-17H,8-9,12H2,1-2H3,(H,24,25)/t16-,17-/m1/s1.
What are the key properties of N-[(3R,4R)-1-(benzenesulfonyl)-3-fluoropiperidin-4-yl]-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-[(3R,4R)-1-(benzenesulfonyl)-3-fluoropiperidin-4-yl]-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 435.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(benzenesulfonyl)-3-fluoropiperidin-4-yl]-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170063901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).