2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C17H16Cl2F2N4S — CID 178114133

IUPAC2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1c(CCCC2(F)CC2)c(Cl)n2nc(Cl)nc(NCc3cccs3)c12
InChIInChI=1S/C17H16Cl2F2N4S/c18-14-11(4-1-5-17(21)6-7-17)12(20)13-15(23-16(19)24-25(13)14)22-9-10-3-2-8-26-10/h2-3,8H,1,4-7,9H2,(H,22,23,24)
InChIKeyUHAUXFKRDIXYHW-UHFFFAOYSA-N
MW417.31 g/mol
LogP5.67
Rot. Bonds7

About 2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 178114133) has the molecular formula C17H16Cl2F2N4S and a molecular weight of 417.31 g/mol. Its IUPAC name is 2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID178114133
Molecular FormulaC17H16Cl2F2N4S
Molecular Weight417.31 g/mol
Exact Mass416.04
IUPAC Name2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1c(CCCC2(F)CC2)c(Cl)n2nc(Cl)nc(NCc3cccs3)c12
InChIInChI=1S/C17H16Cl2F2N4S/c18-14-11(4-1-5-17(21)6-7-17)12(20)13-15(23-16(19)24-25(13)14)22-9-10-3-2-8-26-10/h2-3,8H,1,4-7,9H2,(H,22,23,24)
InChIKeyUHAUXFKRDIXYHW-UHFFFAOYSA-N
XLogP5.67
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.31
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,7-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114135
7-bromo-2-chloro-5-fluoro-6-(3-fluoropropyl)-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114155
6-[(2R)-2-amino-4,4,4-trifluorobutyl]-2,7-dichloro-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114266
tert-butyl N-[(2R,3S)-1-[7-bromo-2-chloro-5-fluoro-4-(thiophen-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 178114123
2,7-dichloro-5-fluoro-6-(3-fluorobutyl)-N-(1,3-oxazol-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114530
7-bromo-2-chloro-5-fluoro-N-(furan-2-ylmethyl)-6-[4-(trifluoromethoxy)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114304
3-methyl-N-(thiophen-2-ylmethyl)quinoxalin-2-amine
CID 36590033
2-chloro-4-(thiophen-2-ylmethylamino)quinazolin-8-ol
CID 171561925
2-chloro-8-[(2,2-difluorocyclopropyl)methoxy]-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 171561839
6-[(1R,2S)-2-amino-4,4-difluorocyclohexyl]-2,7-dichloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114343
7-bromo-2-chloro-6-(4,4-difluorocyclohexyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazin-4-amine
CID 178113919
5,6-dimethyl-2-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 31055335

Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 178114133) is 2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Fc1c(CCCC2(F)CC2)c(Cl)n2nc(Cl)nc(NCc3cccs3)c12.
What is the InChIKey of 2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is UHAUXFKRDIXYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2F2N4S/c18-14-11(4-1-5-17(21)6-7-17)12(20)13-15(23-16(19)24-25(13)14)22-9-10-3-2-8-26-10/h2-3,8H,1,4-7,9H2,(H,22,23,24).
What are the key properties of 2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 417.31 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 178114133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).