bis(4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4,5-dicarboxamide);tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

C74H71Cl3F3N21O8 — CID 157355157

IUPACbis(4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4,5-dicarboxamide);tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C(N)=O.Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C(N)=O.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C(N)=O
InChIInChI=1S/C28H29ClFN7O4.2C23H21ClFN7O2/c1-14-6-22(36-27(40)41-28(3,4)5)35-15(2)19(14)11-33-26(39)20-12-34-37(24(20)25(31)38)13-16-7-17-9-18(29)10-32-23(17)21(30)8-16;2*1-11-3-19(26)31-12(2)16(11)8-29-23(34)17-9-30-32(21(17)22(27)33)10-13-4-14-6-15(24)7-28-20(14)18(25)5-13/h6-10,12H,11,13H2,1-5H3,(H2,31,38)(H,33,39)(H,35,36,40);2*3-7,9H,8,10H2,1-2H3,(H2,26,31)(H2,27,33)(H,29,34)
InChIKeyBHZMTWADTWLFHD-UHFFFAOYSA-N
MW1545.87 g/mol
LogP10.45
Rot. Bonds19

About bis(4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4,5-dicarboxamide);tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

bis(4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4,5-dicarboxamide);tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 157355157) has the molecular formula C74H71Cl3F3N21O8 and a molecular weight of 1545.87 g/mol. Its IUPAC name is bis(4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4,5-dicarboxamide);tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Namebis(4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4,5-dicarboxamide);tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
PubChem CID157355157
Molecular FormulaC74H71Cl3F3N21O8
Molecular Weight1545.87 g/mol
Exact Mass1543.48
IUPAC Namebis(4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4,5-dicarboxamide);tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C(N)=O.Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C(N)=O.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C(N)=O
InChIInChI=1S/C28H29ClFN7O4.2C23H21ClFN7O2/c1-14-6-22(36-27(40)41-28(3,4)5)35-15(2)19(14)11-33-26(39)20-12-34-37(24(20)25(31)38)13-16-7-17-9-18(29)10-32-23(17)21(30)8-16;2*1-11-3-19(26)31-12(2)16(11)8-29-23(34)17-9-30-32(21(17)22(27)33)10-13-4-14-6-15(24)7-28-20(14)18(25)5-13/h6-10,12H,11,13H2,1-5H3,(H2,31,38)(H,33,39)(H,35,36,40);2*3-7,9H,8,10H2,1-2H3,(H2,26,31)(H2,27,33)(H,29,34)
InChIKeyBHZMTWADTWLFHD-UHFFFAOYSA-N
XLogP10.45
TPSA437.74 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001545.87
LogP ≤ 510.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Analyze bis(4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4,5-dicarboxamide);tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

US10301284, Example 71
CID 134178754
tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
CID 134178034
15-Amino-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-13-methyl-2,5,6,10,16-pentazatricyclo[10.4.0.04,8]hexadeca-1(12),4(8),6,13,15-pentaene-3,9-dione
CID 134178755
[5-[[[5-Carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
CID 135354703
tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
CID 138658606
tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
CID 138658734
tert-butyl N-[5-[[[3-acetyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
CID 139341052
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde
CID 158065225
tert-butyl N-[4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]carbamate;tert-butyl N-[4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 161687908
3-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-methyl-N-propan-2-ylquinoline-4-carboxamide;6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-7-methyl-N-propan-2-ylquinoline-5-carboxamide
CID 161698207
tert-butyl N-[5-[[[3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
CID 134178111
tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
CID 134178246

Frequently Asked Questions

What is the IUPAC name of bis(4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4,5-dicarboxamide);tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The IUPAC name of bis(4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4,5-dicarboxamide);tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 157355157) is bis(4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4,5-dicarboxamide);tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.
What is the SMILES notation for bis(4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4,5-dicarboxamide);tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The canonical SMILES for bis(4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4,5-dicarboxamide);tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C(N)=O.Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C(N)=O.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C(N)=O.
What is the InChIKey of bis(4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4,5-dicarboxamide);tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The InChIKey is BHZMTWADTWLFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN7O4.2C23H21ClFN7O2/c1-14-6-22(36-27(40)41-28(3,4)5)35-15(2)19(14)11-33-26(39)20-12-34-37(24(20)25(31)38)13-16-7-17-9-18(29)10-32-23(17)21(30)8-16;2*1-11-3-19(26)31-12(2)16(11)8-29-23(34)17-9-30-32(21(17)22(27)33)10-13-4-14-6-15(24)7-28-20(14)18(25)5-13/h6-10,12H,11,13H2,1-5H3,(H2,31,38)(H,33,39)(H,35,36,40);2*3-7,9H,8,10H2,1-2H3,(H2,26,31)(H2,27,33)(H,29,34).
What are the key properties of bis(4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4,5-dicarboxamide);tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
bis(4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4,5-dicarboxamide);tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 1545.87 g/mol, XLogP of 10.45, 19 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4,5-dicarboxamide);tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 157355157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).