(2S)-2-amino-N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide

C35H36F3N5O4S — CID 58207642

IUPAC(2S)-2-amino-N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide
SMILESCOCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(F)cc5F)cc4F)c3s2)n1C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C35H36F3N5O4S/c1-20(2)32(39)35(45)43(11-12-46-4)19-24-18-41-34(42(24)3)31-17-28-33(48-31)30(9-10-40-28)47-29-8-5-21(14-27(29)38)13-25(44)15-22-6-7-23(36)16-26(22)37/h5-10,14,16-18,20,32H,11-13,15,19,39H2,1-4H3/t32-/m0/s1
InChIKeyLRNFLUBURCEQEY-YTTGMZPUSA-N
MW679.77 g/mol
LogP6.22
Rot. Bonds14

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

(2S)-2-amino-N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide (PubChem CID 58207642) has the molecular formula C35H36F3N5O4S and a molecular weight of 679.77 g/mol. Its IUPAC name is (2S)-2-amino-N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide
PubChem CID58207642
Molecular FormulaC35H36F3N5O4S
Molecular Weight679.77 g/mol
Exact Mass679.24
IUPAC Name(2S)-2-amino-N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide
SMILESCOCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(F)cc5F)cc4F)c3s2)n1C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C35H36F3N5O4S/c1-20(2)32(39)35(45)43(11-12-46-4)19-24-18-41-34(42(24)3)31-17-28-33(48-31)30(9-10-40-28)47-29-8-5-21(14-27(29)38)13-25(44)15-22-6-7-23(36)16-26(22)37/h5-10,14,16-18,20,32H,11-13,15,19,39H2,1-4H3/t32-/m0/s1
InChIKeyLRNFLUBURCEQEY-YTTGMZPUSA-N
XLogP6.22
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.77
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-amino-N-[[2-[7-[4-[(2,4-difluorophenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide
CID 67048205
N-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)acetamide
CID 58474916
1-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)-3-propan-2-ylurea;methane
CID 160779526
1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-fluorophenyl)propan-2-one
CID 148868914
[2-[7-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)carbamic acid
CID 67117545
1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one
CID 58207749
4-[3-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide
CID 58207794
1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone
CID 158248299
methyl N-[[6-[7-[2-fluoro-4-[3-(3-methylsulfonylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
CID 58207797
lithium;2-acetyloxyacetic acid;[2-[[2-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-2-oxoethyl] acetate;cyclopropanamine;N-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide;[2-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-2-oxoethyl] acetate;7-(2-fluoro-4-nitrophenoxy)-2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridine;[2-[[2-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)amino]-2-oxoethyl] acetate;hydroxide
CID 159444052
1-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione
CID 159466410
6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine
CID 123394627

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide (CID 58207642) is (2S)-2-amino-N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide is COCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(F)cc5F)cc4F)c3s2)n1C)C(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide?
The InChIKey is LRNFLUBURCEQEY-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H36F3N5O4S/c1-20(2)32(39)35(45)43(11-12-46-4)19-24-18-41-34(42(24)3)31-17-28-33(48-31)30(9-10-40-28)47-29-8-5-21(14-27(29)38)13-25(44)15-22-6-7-23(36)16-26(22)37/h5-10,14,16-18,20,32H,11-13,15,19,39H2,1-4H3/t32-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide?
(2S)-2-amino-N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide has a molecular weight of 679.77 g/mol, XLogP of 6.22, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide is sourced from PubChem (CID 58207642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).