tert-butyl N-[(2S)-1-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C40H44F3N5O6S — CID 58207751

IUPACtert-butyl N-[(2S)-1-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(F)cc5F)cc4F)c3s2)n1C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C40H44F3N5O6S/c1-23(2)35(46-39(51)54-40(3,4)5)38(50)48(14-15-52-7)22-27-21-45-37(47(27)6)34-20-31-36(55-34)33(12-13-44-31)53-32-11-8-24(17-30(32)43)16-28(49)18-25-9-10-26(41)19-29(25)42/h8-13,17,19-21,23,35H,14-16,18,22H2,1-7H3,(H,46,51)/t35-/m0/s1
InChIKeyPLJKUIZMJVGNDZ-DHUJRADRSA-N
MW779.88 g/mol
LogP7.78
Rot. Bonds15

About tert-butyl N-[(2S)-1-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58207751) has the molecular formula C40H44F3N5O6S and a molecular weight of 779.88 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58207751
Molecular FormulaC40H44F3N5O6S
Molecular Weight779.88 g/mol
Exact Mass779.30
IUPAC Nametert-butyl N-[(2S)-1-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(F)cc5F)cc4F)c3s2)n1C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C40H44F3N5O6S/c1-23(2)35(46-39(51)54-40(3,4)5)38(50)48(14-15-52-7)22-27-21-45-37(47(27)6)34-20-31-36(55-34)33(12-13-44-31)53-32-11-8-24(17-30(32)43)16-28(49)18-25-9-10-26(41)19-29(25)42/h8-13,17,19-21,23,35H,14-16,18,22H2,1-7H3,(H,46,51)/t35-/m0/s1
InChIKeyPLJKUIZMJVGNDZ-DHUJRADRSA-N
XLogP7.78
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.88
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(2S)-1-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylcarbamothioyl)-2-phenylacetamide
CID 24901704
3-(3-fluoro-4-{[2-(1-methyl-1H-imidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 11713310
3-(4-{[2-(1-ethyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy}-3-fluorophenyl)-1-(2-phenylacetyl)thiourea
CID 24901705
3-(4-{[2-(1-ethyl-1H-imidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}-3-fluorophenyl)-1-(2-phenylacetyl)thiourea
CID 24901706
N1-(4-(2-(1-ethyl-1H-imidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-N3-(2-(trifluoromethyl)phenyl)malonamide
CID 16043068
4,4,4-trifluoro-3-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)-N-phenylbutanamide
CID 25054599
4,4,4-trifluoro-N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-3-(phenylamino)butanamide
CID 25054600
4,4,4-trifluoro-3-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)-N-(4-fluorophenyl)butanamide
CID 25054601
N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylcarbamoyl)-2-phenylacetamide
CID 44565118
4,4,4-trifluoro-3-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)-N-(2-methoxyphenyl)butanamide
CID 46232607
4,4,4-trifluoro-N-(4-fluorophenyl)-3-(4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)butanamide
CID 46232608
N1-(3-fluoro-4-(2-(1-methyl-1H-imidazole-2-carbonyl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-N3-phenylmalonamide
CID 45488085

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58207751) is tert-butyl N-[(2S)-1-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is COCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(F)cc5F)cc4F)c3s2)n1C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PLJKUIZMJVGNDZ-DHUJRADRSA-N. The full InChI is InChI=1S/C40H44F3N5O6S/c1-23(2)35(46-39(51)54-40(3,4)5)38(50)48(14-15-52-7)22-27-21-45-37(47(27)6)34-20-31-36(55-34)33(12-13-44-31)53-32-11-8-24(17-30(32)43)16-28(49)18-25-9-10-26(41)19-29(25)42/h8-13,17,19-21,23,35H,14-16,18,22H2,1-7H3,(H,46,51)/t35-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 779.88 g/mol, XLogP of 7.78, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58207751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).