5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

C17H16ClF2N5O — CID 176688660

IUPAC5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESN#Cc1c(Cl)c2cnc(N[C@@H]3CCOC[C@H]3F)nn2c1C12CC(F)(C1)C2
InChIInChI=1S/C17H16ClF2N5O/c18-13-9(3-21)14(16-6-17(20,7-16)8-16)25-12(13)4-22-15(24-25)23-11-1-2-26-5-10(11)19/h4,10-11H,1-2,5-8H2,(H,23,24)/t10-,11-,16?,17?/m1/s1
InChIKeyWDAKJBPMBBUZGI-QQJLWGBUSA-N
MW379.80 g/mol
LogP2.94
Rot. Bonds3

About 5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (PubChem CID 176688660) has the molecular formula C17H16ClF2N5O and a molecular weight of 379.80 g/mol. Its IUPAC name is 5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.

Molecular Properties

Compound Name5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
PubChem CID176688660
Molecular FormulaC17H16ClF2N5O
Molecular Weight379.80 g/mol
Exact Mass379.10
IUPAC Name5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESN#Cc1c(Cl)c2cnc(N[C@@H]3CCOC[C@H]3F)nn2c1C12CC(F)(C1)C2
InChIInChI=1S/C17H16ClF2N5O/c18-13-9(3-21)14(16-6-17(20,7-16)8-16)25-12(13)4-22-15(24-25)23-11-1-2-26-5-10(11)19/h4,10-11H,1-2,5-8H2,(H,23,24)/t10-,11-,16?,17?/m1/s1
InChIKeyWDAKJBPMBBUZGI-QQJLWGBUSA-N
XLogP2.94
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine
CID 176688868
5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 176688837
7-(1-ethylcyclobutyl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
CID 169117625
5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
CID 169117680
6-bromo-7-(5-tert-butyl-2-pyridinyl)-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170062694
[(3S,4R)-4-[(7-butan-2-yl-6-cyano-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]oxan-3-yl] acetate
CID 169117821
[4-[[5-chloro-6-cyano-7-(1-ethylcyclobutyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-sulfanylpiperidin-3-yl] 2-amino-3-methylbutanoate
CID 176688208
(3S,4R)-4-[[7-[5-(2,2-difluorocyclopropyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 170063038
(3S,4R)-4-[[6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 169118013
7-(1-bicyclo[1.1.1]pentanyl)-5-chloro-N-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 176688912
7-(1-bicyclo[2.2.2]octanyl)-5-chloro-N-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 176688864

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The IUPAC name of 5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (CID 176688660) is 5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.
What is the SMILES notation for 5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The canonical SMILES for 5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is N#Cc1c(Cl)c2cnc(N[C@@H]3CCOC[C@H]3F)nn2c1C12CC(F)(C1)C2.
What is the InChIKey of 5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The InChIKey is WDAKJBPMBBUZGI-QQJLWGBUSA-N. The full InChI is InChI=1S/C17H16ClF2N5O/c18-13-9(3-21)14(16-6-17(20,7-16)8-16)25-12(13)4-22-15(24-25)23-11-1-2-26-5-10(11)19/h4,10-11H,1-2,5-8H2,(H,23,24)/t10-,11-,16?,17?/m1/s1.
What are the key properties of 5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile has a molecular weight of 379.80 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is sourced from PubChem (CID 176688660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).