tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate

C35H45ClF3N7O4S — CID 139428493

IUPACtert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCCCNc2cccc(SNC(=O)c3ccc(-n4cc(OCCC5(C(F)(F)F)CC5)cn4)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C35H45ClF3N7O4S/c1-32(2,3)50-31(48)45-21-23(19-33(45,4)5)9-6-7-17-40-26-10-8-11-28(42-26)51-44-30(47)25-12-13-27(43-29(25)36)46-22-24(20-41-46)49-18-16-34(14-15-34)35(37,38)39/h8,10-13,20,22-23H,6-7,9,14-19,21H2,1-5H3,(H,40,42)(H,44,47)
InChIKeyIWWGKHCJKLEJDU-UHFFFAOYSA-N
MW752.30 g/mol
LogP8.48
Rot. Bonds14

About tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139428493) has the molecular formula C35H45ClF3N7O4S and a molecular weight of 752.30 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139428493
Molecular FormulaC35H45ClF3N7O4S
Molecular Weight752.30 g/mol
Exact Mass751.29
IUPAC Nametert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCCCNc2cccc(SNC(=O)c3ccc(-n4cc(OCCC5(C(F)(F)F)CC5)cn4)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C35H45ClF3N7O4S/c1-32(2,3)50-31(48)45-21-23(19-33(45,4)5)9-6-7-17-40-26-10-8-11-28(42-26)51-44-30(47)25-12-13-27(43-29(25)36)46-22-24(20-41-46)49-18-16-34(14-15-34)35(37,38)39/h8,10-13,20,22-23H,6-7,9,14-19,21H2,1-5H3,(H,40,42)(H,44,47)
InChIKeyIWWGKHCJKLEJDU-UHFFFAOYSA-N
XLogP8.48
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.30
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139428493) is tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCCCNc2cccc(SNC(=O)c3ccc(-n4cc(OCCC5(C(F)(F)F)CC5)cn4)nc3Cl)n2)CC1(C)C.
What is the InChIKey of tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is IWWGKHCJKLEJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClF3N7O4S/c1-32(2,3)50-31(48)45-21-23(19-33(45,4)5)9-6-7-17-40-26-10-8-11-28(42-26)51-44-30(47)25-12-13-27(43-29(25)36)46-22-24(20-41-46)49-18-16-34(14-15-34)35(37,38)39/h8,10-13,20,22-23H,6-7,9,14-19,21H2,1-5H3,(H,40,42)(H,44,47).
What are the key properties of tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 752.30 g/mol, XLogP of 8.48, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139428493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).