(5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-morpholin-4-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen

C34H52FN7O4S — CID 157285059

IUPAC(5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-morpholin-4-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
SMILESCC(C)(C)CCN1C(=O)[C@@H](CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)SC1c1cccc(F)c1NCCN1CCOCC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C34H46FN7O4S.3H2/c1-34(2,3)11-16-41-31(44)27(47-32(41)24-6-4-7-25(35)29(24)36-13-17-39-18-20-46-21-19-39)22-28(43)40-14-9-23(10-15-40)42-26-8-5-12-37-30(26)38-33(42)45;;;/h4-8,12,23,27,32,36H,9-11,13-22H2,1-3H3,(H,37,38,45);3*1H/t27-,32?;;;/m1.../s1
InChIKeyBACZPCRJQCKJMR-MUBXYVOYSA-N
MW673.90 g/mol
LogP4.98
Rot. Bonds10

About (5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-morpholin-4-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen

(5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-morpholin-4-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen (PubChem CID 157285059) has the molecular formula C34H52FN7O4S and a molecular weight of 673.90 g/mol. Its IUPAC name is (5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-morpholin-4-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen.

Molecular Properties

Compound Name(5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-morpholin-4-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
PubChem CID157285059
Molecular FormulaC34H52FN7O4S
Molecular Weight673.90 g/mol
Exact Mass673.38
IUPAC Name(5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-morpholin-4-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
SMILESCC(C)(C)CCN1C(=O)[C@@H](CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)SC1c1cccc(F)c1NCCN1CCOCC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C34H46FN7O4S.3H2/c1-34(2,3)11-16-41-31(44)27(47-32(41)24-6-4-7-25(35)29(24)36-13-17-39-18-20-46-21-19-39)22-28(43)40-14-9-23(10-15-40)42-26-8-5-12-37-30(26)38-33(42)45;;;/h4-8,12,23,27,32,36H,9-11,13-22H2,1-3H3,(H,37,38,45);3*1H/t27-,32?;;;/m1.../s1
InChIKeyBACZPCRJQCKJMR-MUBXYVOYSA-N
XLogP4.98
TPSA115.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.90
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-morpholin-4-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-morpholin-4-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?
The IUPAC name of (5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-morpholin-4-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen (CID 157285059) is (5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-morpholin-4-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen.
What is the SMILES notation for (5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-morpholin-4-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?
The canonical SMILES for (5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-morpholin-4-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen is CC(C)(C)CCN1C(=O)[C@@H](CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)SC1c1cccc(F)c1NCCN1CCOCC1.[H][H].[H][H].[H][H].
What is the InChIKey of (5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-morpholin-4-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?
The InChIKey is BACZPCRJQCKJMR-MUBXYVOYSA-N. The full InChI is InChI=1S/C34H46FN7O4S.3H2/c1-34(2,3)11-16-41-31(44)27(47-32(41)24-6-4-7-25(35)29(24)36-13-17-39-18-20-46-21-19-39)22-28(43)40-14-9-23(10-15-40)42-26-8-5-12-37-30(26)38-33(42)45;;;/h4-8,12,23,27,32,36H,9-11,13-22H2,1-3H3,(H,37,38,45);3*1H/t27-,32?;;;/m1.../s1.
What are the key properties of (5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-morpholin-4-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?
(5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-morpholin-4-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen has a molecular weight of 673.90 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-morpholin-4-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen is sourced from PubChem (CID 157285059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).