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

C22H26BrClF2N6O2 — CID 178114678

IUPACtert-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
SMILESCc1c(C[C@@H](NC(=O)OC(C)(C)C)[C@H](C)F)c(Br)n2nc(Cl)nc(NCc3ccncc3F)c12
InChIInChI=1S/C22H26BrClF2N6O2/c1-11-14(8-16(12(2)25)29-21(33)34-22(3,4)5)18(23)32-17(11)19(30-20(24)31-32)28-9-13-6-7-27-10-15(13)26/h6-7,10,12,16H,8-9H2,1-5H3,(H,29,33)(H,28,30,31)/t12-,16+/m0/s1
InChIKeyWBSBEPUZGHVPTO-BLLLJJGKSA-N
MW559.84 g/mol
LogP5.39
Rot. Bonds7

About 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

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 (PubChem CID 178114678) has the molecular formula C22H26BrClF2N6O2 and a molecular weight of 559.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID178114678
Molecular FormulaC22H26BrClF2N6O2
Molecular Weight559.84 g/mol
Exact Mass558.10
IUPAC Nametert-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
SMILESCc1c(C[C@@H](NC(=O)OC(C)(C)C)[C@H](C)F)c(Br)n2nc(Cl)nc(NCc3ccncc3F)c12
InChIInChI=1S/C22H26BrClF2N6O2/c1-11-14(8-16(12(2)25)29-21(33)34-22(3,4)5)18(23)32-17(11)19(30-20(24)31-32)28-9-13-6-7-27-10-15(13)26/h6-7,10,12,16H,8-9H2,1-5H3,(H,29,33)(H,28,30,31)/t12-,16+/m0/s1
InChIKeyWBSBEPUZGHVPTO-BLLLJJGKSA-N
XLogP5.39
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.84
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl N-[(2R)-1-[2-chloro-5-methyl-7-prop-1-ynyl-4-(pyridin-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluoropropan-2-yl]carbamate
CID 178114629
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
6-[(2R)-2-amino-4-(difluoromethoxy)butyl]-N-benzyl-7-bromo-2-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114606
tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate
CID 107247056
2-(2-aminopropyl)-5-chloro-N-[(3-fluoro-4-pyridinyl)methyl]-3-methylthieno[3,2-b]pyridin-7-amine
CID 175365847
ethane;N-[(3-fluoro-4-pyridinyl)methyl]acetamide
CID 171522941
tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(difluoromethyl)cyclohex-3-en-1-yl]carbamate
CID 178114384
tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate
CID 166163893
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-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate
CID 10590385
tert-butyl N-[1-[4-(dimethoxymethyl)-3-pyridinyl]propan-2-yl]carbamate
CID 169013132

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C[C@@H](NC(=O)OC(C)(C)C)[C@H](C)F)c(Br)n2nc(Cl)nc(NCc3ccncc3F)c12.
What is the InChIKey of 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?
The InChIKey is WBSBEPUZGHVPTO-BLLLJJGKSA-N. The full InChI is InChI=1S/C22H26BrClF2N6O2/c1-11-14(8-16(12(2)25)29-21(33)34-22(3,4)5)18(23)32-17(11)19(30-20(24)31-32)28-9-13-6-7-27-10-15(13)26/h6-7,10,12,16H,8-9H2,1-5H3,(H,29,33)(H,28,30,31)/t12-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 559.84 g/mol, XLogP of 5.39, 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-4-[(3-fluoro-4-pyridinyl)methylamino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluorobutan-2-yl]carbamate is sourced from PubChem (CID 178114678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).