(3R)-N,N-dimethyl-3-sulfanyl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbutyl]-2-pyridinyl]oxy]ethylamino]butanamide

C30H33F4N5O2S — CID 138403237

IUPAC(3R)-N,N-dimethyl-3-sulfanyl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbutyl]-2-pyridinyl]oxy]ethylamino]butanamide
SMILESCN(C)C(=O)C[C@@H](S)CNCCOc1ccc(C(c2ccc3n[nH]c(F)c3c2)C(CC(F)(F)F)c2ccccc2)cn1
InChIInChI=1S/C30H33F4N5O2S/c1-39(2)27(40)15-22(42)18-35-12-13-41-26-11-9-21(17-36-26)28(20-8-10-25-23(14-20)29(31)38-37-25)24(16-30(32,33)34)19-6-4-3-5-7-19/h3-11,14,17,22,24,28,35,42H,12-13,15-16,18H2,1-2H3,(H,37,38)/t22-,24?,28?/m1/s1
InChIKeyZXTHYWWVHGCBGG-LBOQJQFVSA-N
MW603.69 g/mol
LogP5.71
Rot. Bonds13

About (3R)-N,N-dimethyl-3-sulfanyl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbutyl]-2-pyridinyl]oxy]ethylamino]butanamide

(3R)-N,N-dimethyl-3-sulfanyl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbutyl]-2-pyridinyl]oxy]ethylamino]butanamide (PubChem CID 138403237) has the molecular formula C30H33F4N5O2S and a molecular weight of 603.69 g/mol. Its IUPAC name is (3R)-N,N-dimethyl-3-sulfanyl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbutyl]-2-pyridinyl]oxy]ethylamino]butanamide.

Molecular Properties

Compound Name(3R)-N,N-dimethyl-3-sulfanyl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbutyl]-2-pyridinyl]oxy]ethylamino]butanamide
PubChem CID138403237
Molecular FormulaC30H33F4N5O2S
Molecular Weight603.69 g/mol
Exact Mass603.23
IUPAC Name(3R)-N,N-dimethyl-3-sulfanyl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbutyl]-2-pyridinyl]oxy]ethylamino]butanamide
SMILESCN(C)C(=O)C[C@@H](S)CNCCOc1ccc(C(c2ccc3n[nH]c(F)c3c2)C(CC(F)(F)F)c2ccccc2)cn1
InChIInChI=1S/C30H33F4N5O2S/c1-39(2)27(40)15-22(42)18-35-12-13-41-26-11-9-21(17-36-26)28(20-8-10-25-23(14-20)29(31)38-37-25)24(16-30(32,33)34)19-6-4-3-5-7-19/h3-11,14,17,22,24,28,35,42H,12-13,15-16,18H2,1-2H3,(H,37,38)/t22-,24?,28?/m1/s1
InChIKeyZXTHYWWVHGCBGG-LBOQJQFVSA-N
XLogP5.71
TPSA83.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N,N-dimethyl-3-sulfanyl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbutyl]-2-pyridinyl]oxy]ethylamino]butanamide?
The IUPAC name of (3R)-N,N-dimethyl-3-sulfanyl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbutyl]-2-pyridinyl]oxy]ethylamino]butanamide (CID 138403237) is (3R)-N,N-dimethyl-3-sulfanyl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbutyl]-2-pyridinyl]oxy]ethylamino]butanamide.
What is the SMILES notation for (3R)-N,N-dimethyl-3-sulfanyl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbutyl]-2-pyridinyl]oxy]ethylamino]butanamide?
The canonical SMILES for (3R)-N,N-dimethyl-3-sulfanyl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbutyl]-2-pyridinyl]oxy]ethylamino]butanamide is CN(C)C(=O)C[C@@H](S)CNCCOc1ccc(C(c2ccc3n[nH]c(F)c3c2)C(CC(F)(F)F)c2ccccc2)cn1.
What is the InChIKey of (3R)-N,N-dimethyl-3-sulfanyl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbutyl]-2-pyridinyl]oxy]ethylamino]butanamide?
The InChIKey is ZXTHYWWVHGCBGG-LBOQJQFVSA-N. The full InChI is InChI=1S/C30H33F4N5O2S/c1-39(2)27(40)15-22(42)18-35-12-13-41-26-11-9-21(17-36-26)28(20-8-10-25-23(14-20)29(31)38-37-25)24(16-30(32,33)34)19-6-4-3-5-7-19/h3-11,14,17,22,24,28,35,42H,12-13,15-16,18H2,1-2H3,(H,37,38)/t22-,24?,28?/m1/s1.
What are the key properties of (3R)-N,N-dimethyl-3-sulfanyl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbutyl]-2-pyridinyl]oxy]ethylamino]butanamide?
(3R)-N,N-dimethyl-3-sulfanyl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbutyl]-2-pyridinyl]oxy]ethylamino]butanamide has a molecular weight of 603.69 g/mol, XLogP of 5.71, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,N-dimethyl-3-sulfanyl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbutyl]-2-pyridinyl]oxy]ethylamino]butanamide is sourced from PubChem (CID 138403237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).