tert-butyl N-[3-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]propyl]carbamate

C37H40F4N6O4 — CID 155424297

IUPACtert-butyl N-[3-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]propyl]carbamate
SMILESCCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNCCCNC(=O)OC(C)(C)C)nn(-c3ccccc3)c21
InChIInChI=1S/C37H40F4N6O4/c1-5-46-33-30(28(45-47(33)27-13-7-6-8-14-27)22-42-19-10-20-43-35(50)51-36(2,3)4)29(23-15-17-26(38)18-16-23)31(34(46)49)44-32(48)24-11-9-12-25(21-24)37(39,40)41/h6-9,11-18,21,29,31,42H,5,10,19-20,22H2,1-4H3,(H,43,50)(H,44,48)/t29-,31-/m0/s1
InChIKeyKPYJLJCMKNJHLQ-SMCANUKXSA-N
MW708.76 g/mol
LogP6.33
Rot. Bonds11

About tert-butyl N-[3-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]propyl]carbamate

tert-butyl N-[3-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]propyl]carbamate (PubChem CID 155424297) has the molecular formula C37H40F4N6O4 and a molecular weight of 708.76 g/mol. Its IUPAC name is tert-butyl N-[3-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]propyl]carbamate
PubChem CID155424297
Molecular FormulaC37H40F4N6O4
Molecular Weight708.76 g/mol
Exact Mass708.30
IUPAC Nametert-butyl N-[3-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]propyl]carbamate
SMILESCCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNCCCNC(=O)OC(C)(C)C)nn(-c3ccccc3)c21
InChIInChI=1S/C37H40F4N6O4/c1-5-46-33-30(28(45-47(33)27-13-7-6-8-14-27)22-42-19-10-20-43-35(50)51-36(2,3)4)29(23-15-17-26(38)18-16-23)31(34(46)49)44-32(48)24-11-9-12-25(21-24)37(39,40)41/h6-9,11-18,21,29,31,42H,5,10,19-20,22H2,1-4H3,(H,43,50)(H,44,48)/t29-,31-/m0/s1
InChIKeyKPYJLJCMKNJHLQ-SMCANUKXSA-N
XLogP6.33
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.76
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]propyl]carbamate (CID 155424297) is tert-butyl N-[3-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]propyl]carbamate is CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNCCCNC(=O)OC(C)(C)C)nn(-c3ccccc3)c21.
What is the InChIKey of tert-butyl N-[3-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]propyl]carbamate?
The InChIKey is KPYJLJCMKNJHLQ-SMCANUKXSA-N. The full InChI is InChI=1S/C37H40F4N6O4/c1-5-46-33-30(28(45-47(33)27-13-7-6-8-14-27)22-42-19-10-20-43-35(50)51-36(2,3)4)29(23-15-17-26(38)18-16-23)31(34(46)49)44-32(48)24-11-9-12-25(21-24)37(39,40)41/h6-9,11-18,21,29,31,42H,5,10,19-20,22H2,1-4H3,(H,43,50)(H,44,48)/t29-,31-/m0/s1.
What are the key properties of tert-butyl N-[3-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]propyl]carbamate?
tert-butyl N-[3-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]propyl]carbamate has a molecular weight of 708.76 g/mol, XLogP of 6.33, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]propyl]carbamate is sourced from PubChem (CID 155424297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).