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

C20H23BrClF2N5O2S — CID 178114123

IUPACtert-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
SMILESC[C@H](F)[C@@H](Cc1c(F)c2c(NCc3cccs3)nc(Cl)nn2c1Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H23BrClF2N5O2S/c1-10(23)13(26-19(30)31-20(2,3)4)8-12-14(24)15-17(25-9-11-6-5-7-32-11)27-18(22)28-29(15)16(12)21/h5-7,10,13H,8-9H2,1-4H3,(H,26,30)(H,25,27,28)/t10-,13+/m0/s1
InChIKeyWVRQYGNBVLEEFG-GXFFZTMASA-N
MW550.86 g/mol
LogP5.75
Rot. Bonds7

About 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

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 (PubChem CID 178114123) has the molecular formula C20H23BrClF2N5O2S and a molecular weight of 550.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID178114123
Molecular FormulaC20H23BrClF2N5O2S
Molecular Weight550.86 g/mol
Exact Mass549.04
IUPAC Nametert-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
SMILESC[C@H](F)[C@@H](Cc1c(F)c2c(NCc3cccs3)nc(Cl)nn2c1Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H23BrClF2N5O2S/c1-10(23)13(26-19(30)31-20(2,3)4)8-12-14(24)15-17(25-9-11-6-5-7-32-11)27-18(22)28-29(15)16(12)21/h5-7,10,13H,8-9H2,1-4H3,(H,26,30)(H,25,27,28)/t10-,13+/m0/s1
InChIKeyWVRQYGNBVLEEFG-GXFFZTMASA-N
XLogP5.75
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.86
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[(2R,3S)-1-[7-bromo-2-chloro-4-[(3-fluoro-4-pyridinyl)methylamino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 178114678
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
tert-butyl N-[(2R,3S)-1-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 170584964
tert-butyl N-[1-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 170337903
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
CID 170584878
CID 170584878
tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
CID 70494675
tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate
CID 170335614
tert-butyl N-[2-chloro-6-[(2R,3S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate
CID 178114642
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
tert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 170337887
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](F)[C@@H](Cc1c(F)c2c(NCc3cccs3)nc(Cl)nn2c1Br)NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is WVRQYGNBVLEEFG-GXFFZTMASA-N. The full InChI is InChI=1S/C20H23BrClF2N5O2S/c1-10(23)13(26-19(30)31-20(2,3)4)8-12-14(24)15-17(25-9-11-6-5-7-32-11)27-18(22)28-29(15)16(12)21/h5-7,10,13H,8-9H2,1-4H3,(H,26,30)(H,25,27,28)/t10-,13+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 550.86 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178114123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).