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

C26H36ClFN6O4S — CID 178114642

IUPACtert-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
SMILESCc1c(C[C@@H](NC(=O)OC(C)(C)C)[C@H](C)F)c(C)n2nc(Cl)nc(N(Cc3nccs3)C(=O)OC(C)(C)C)c12
InChIInChI=1S/C26H36ClFN6O4S/c1-14-17(12-18(15(2)28)30-23(35)37-25(4,5)6)16(3)34-20(14)21(31-22(27)32-34)33(13-19-29-10-11-39-19)24(36)38-26(7,8)9/h10-11,15,18H,12-13H2,1-9H3,(H,30,35)/t15-,18+/m0/s1
InChIKeyUVWUWFVJQUEJGX-MAUKXSAKSA-N
MW583.13 g/mol
LogP6.19
Rot. Bonds7

About 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

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 (PubChem CID 178114642) has the molecular formula C26H36ClFN6O4S and a molecular weight of 583.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID178114642
Molecular FormulaC26H36ClFN6O4S
Molecular Weight583.13 g/mol
Exact Mass582.22
IUPAC Nametert-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
SMILESCc1c(C[C@@H](NC(=O)OC(C)(C)C)[C@H](C)F)c(C)n2nc(Cl)nc(N(Cc3nccs3)C(=O)OC(C)(C)C)c12
InChIInChI=1S/C26H36ClFN6O4S/c1-14-17(12-18(15(2)28)30-23(35)37-25(4,5)6)16(3)34-20(14)21(31-22(27)32-34)33(13-19-29-10-11-39-19)24(36)38-26(7,8)9/h10-11,15,18H,12-13H2,1-9H3,(H,30,35)/t15-,18+/m0/s1
InChIKeyUVWUWFVJQUEJGX-MAUKXSAKSA-N
XLogP6.19
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.13
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[2-chloro-7-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate
CID 170337896
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
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-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-5-fluoro-6-[methyl(1,3-thiazol-2-ylmethyl)amino]pyrimidin-4-yl]carbamate
CID 86637002
tert-butyl N-[2-chloro-5-methyl-6-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(thiophen-2-ylmethyl)carbamate
CID 178114257
tert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate
CID 165146495
tert-butyl N-[(1S,2R)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate
CID 22843594
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-[1-(1,3-thiazol-2-ylmethylamino)butan-2-yl]carbamate
CID 107250464
tert-butyl N-[(2S)-1-hydroxy-3-phenyl-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
CID 14523258
tert-butyl N-[1-(1,3-thiazol-2-yl)propyl]carbamate
CID 64688740
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C[C@@H](NC(=O)OC(C)(C)C)[C@H](C)F)c(C)n2nc(Cl)nc(N(Cc3nccs3)C(=O)OC(C)(C)C)c12.
What is the InChIKey of 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?
The InChIKey is UVWUWFVJQUEJGX-MAUKXSAKSA-N. The full InChI is InChI=1S/C26H36ClFN6O4S/c1-14-17(12-18(15(2)28)30-23(35)37-25(4,5)6)16(3)34-20(14)21(31-22(27)32-34)33(13-19-29-10-11-39-19)24(36)38-26(7,8)9/h10-11,15,18H,12-13H2,1-9H3,(H,30,35)/t15-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 583.13 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178114642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).