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

C17H21F2N5O2S — CID 169117852

IUPAC6-ethynyl-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESC#Cc1c(F)c2cnc(N[C@@H]3CCN(S(C)(=O)=O)C[C@H]3F)nn2c1C(C)C
InChIInChI=1S/C17H21F2N5O2S/c1-5-11-15(19)14-8-20-17(22-24(14)16(11)10(2)3)21-13-6-7-23(9-12(13)18)27(4,25)26/h1,8,10,12-13H,6-7,9H2,2-4H3,(H,21,22)/t12-,13-/m1/s1
InChIKeyBGNGVXPSNDPKNJ-CHWSQXEVSA-N
MW397.45 g/mol
LogP1.76
Rot. Bonds4

About 6-ethynyl-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine

6-ethynyl-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 169117852) has the molecular formula C17H21F2N5O2S and a molecular weight of 397.45 g/mol. Its IUPAC name is 6-ethynyl-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name6-ethynyl-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID169117852
Molecular FormulaC17H21F2N5O2S
Molecular Weight397.45 g/mol
Exact Mass397.14
IUPAC Name6-ethynyl-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESC#Cc1c(F)c2cnc(N[C@@H]3CCN(S(C)(=O)=O)C[C@H]3F)nn2c1C(C)C
InChIInChI=1S/C17H21F2N5O2S/c1-5-11-15(19)14-8-20-17(22-24(14)16(11)10(2)3)21-13-6-7-23(9-12(13)18)27(4,25)26/h1,8,10,12-13H,6-7,9H2,2-4H3,(H,21,22)/t12-,13-/m1/s1
InChIKeyBGNGVXPSNDPKNJ-CHWSQXEVSA-N
XLogP1.76
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169117774
7-cyclopentyl-5-fluoro-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
CID 170064781
7-[3-(difluoromethyl)-2,6-difluorophenyl]-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170063850
5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169117179
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
(3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170062961
(3R,4R)-4-[[5-fluoro-7-(5-fluoro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 169116972
(3R,4R)-1-ethylsulfonyl-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol
CID 170061736
6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine
CID 169117899
(3R,4R)-4-[[5-fluoro-7-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170060832
2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile
CID 167090225
(3R,4R)-4-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170064306

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 6-ethynyl-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 169117852) is 6-ethynyl-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 6-ethynyl-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 6-ethynyl-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine is C#Cc1c(F)c2cnc(N[C@@H]3CCN(S(C)(=O)=O)C[C@H]3F)nn2c1C(C)C.
What is the InChIKey of 6-ethynyl-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is BGNGVXPSNDPKNJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H21F2N5O2S/c1-5-11-15(19)14-8-20-17(22-24(14)16(11)10(2)3)21-13-6-7-23(9-12(13)18)27(4,25)26/h1,8,10,12-13H,6-7,9H2,2-4H3,(H,21,22)/t12-,13-/m1/s1.
What are the key properties of 6-ethynyl-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
6-ethynyl-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 397.45 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 169117852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).