7-cyclopentyl-5-fluoro-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

C18H22F2N6O2S — CID 170064781

IUPAC7-cyclopentyl-5-fluoro-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)c(C#N)c(C4CCCC4)n3n2)[C@H](F)C1
InChIInChI=1S/C18H22F2N6O2S/c1-29(27,28)25-7-6-14(13(19)10-25)23-18-22-9-15-16(20)12(8-21)17(26(15)24-18)11-4-2-3-5-11/h9,11,13-14H,2-7,10H2,1H3,(H,23,24)/t13-,14-/m1/s1
InChIKeyMPIWRXADEVJHBQ-ZIAGYGMSSA-N
MW424.48 g/mol
LogP2.18
Rot. Bonds4

About 7-cyclopentyl-5-fluoro-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

7-cyclopentyl-5-fluoro-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (PubChem CID 170064781) has the molecular formula C18H22F2N6O2S and a molecular weight of 424.48 g/mol. Its IUPAC name is 7-cyclopentyl-5-fluoro-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.

Molecular Properties

Compound Name7-cyclopentyl-5-fluoro-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
PubChem CID170064781
Molecular FormulaC18H22F2N6O2S
Molecular Weight424.48 g/mol
Exact Mass424.15
IUPAC Name7-cyclopentyl-5-fluoro-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)c(C#N)c(C4CCCC4)n3n2)[C@H](F)C1
InChIInChI=1S/C18H22F2N6O2S/c1-29(27,28)25-7-6-14(13(19)10-25)23-18-22-9-15-16(20)12(8-21)17(26(15)24-18)11-4-2-3-5-11/h9,11,13-14H,2-7,10H2,1H3,(H,23,24)/t13-,14-/m1/s1
InChIKeyMPIWRXADEVJHBQ-ZIAGYGMSSA-N
XLogP2.18
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-cyclopentyl-5-fluoro-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile with MolForge

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Related Compounds

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
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-[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
8-cyclopentyl-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458866
(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
2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile
CID 167090225
6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170063036
(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)-4-[[5-fluoro-7-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170060832
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
7-cyclopentyl-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169117200

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-5-fluoro-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The IUPAC name of 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) is 7-cyclopentyl-5-fluoro-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.
What is the SMILES notation for 7-cyclopentyl-5-fluoro-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The canonical SMILES for 7-cyclopentyl-5-fluoro-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is CS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)c(C#N)c(C4CCCC4)n3n2)[C@H](F)C1.
What is the InChIKey of 7-cyclopentyl-5-fluoro-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The InChIKey is MPIWRXADEVJHBQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H22F2N6O2S/c1-29(27,28)25-7-6-14(13(19)10-25)23-18-22-9-15-16(20)12(8-21)17(26(15)24-18)11-4-2-3-5-11/h9,11,13-14H,2-7,10H2,1H3,(H,23,24)/t13-,14-/m1/s1.
What are the key properties of 7-cyclopentyl-5-fluoro-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
7-cyclopentyl-5-fluoro-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile has a molecular weight of 424.48 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-5-fluoro-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is sourced from PubChem (CID 170064781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).