N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide;tert-butyl N-[5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde

C51H51Cl2F3N12O5 — CID 159394970

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide;tert-butyl N-[5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ncc(Cc2ccc3ncc(Cl)cc3c2)[nH]1.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1ncc(Cc2ccc3ncc(Cl)cc3c2)[nH]1.O=CC(F)(F)F
InChIInChI=1S/C27H29ClN6O3.C22H21ClN6O.C2HF3O/c1-15-8-23(34-26(36)37-27(3,4)5)32-16(2)21(15)14-31-25(35)24-30-13-20(33-24)10-17-6-7-22-18(9-17)11-19(28)12-29-22;1-12-5-20(24)28-13(2)18(12)11-27-22(30)21-26-10-17(29-21)7-14-3-4-19-15(6-14)8-16(23)9-25-19;3-2(4,5)1-6/h6-9,11-13H,10,14H2,1-5H3,(H,30,33)(H,31,35)(H,32,34,36);3-6,8-10H,7,11H2,1-2H3,(H2,24,28)(H,26,29)(H,27,30);1H
InChIKeyLMPBCQYSUVJWIJ-UHFFFAOYSA-N
MW1039.95 g/mol
LogP9.96
Rot. Bonds11

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide;tert-butyl N-[5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide;tert-butyl N-[5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde (PubChem CID 159394970) has the molecular formula C51H51Cl2F3N12O5 and a molecular weight of 1039.95 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide;tert-butyl N-[5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide;tert-butyl N-[5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde
PubChem CID159394970
Molecular FormulaC51H51Cl2F3N12O5
Molecular Weight1039.95 g/mol
Exact Mass1038.34
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide;tert-butyl N-[5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ncc(Cc2ccc3ncc(Cl)cc3c2)[nH]1.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1ncc(Cc2ccc3ncc(Cl)cc3c2)[nH]1.O=CC(F)(F)F
InChIInChI=1S/C27H29ClN6O3.C22H21ClN6O.C2HF3O/c1-15-8-23(34-26(36)37-27(3,4)5)32-16(2)21(15)14-31-25(35)24-30-13-20(33-24)10-17-6-7-22-18(9-17)11-19(28)12-29-22;1-12-5-20(24)28-13(2)18(12)11-27-22(30)21-26-10-17(29-21)7-14-3-4-19-15(6-14)8-16(23)9-25-19;3-2(4,5)1-6/h6-9,11-13H,10,14H2,1-5H3,(H,30,33)(H,31,35)(H,32,34,36);3-6,8-10H,7,11H2,1-2H3,(H2,24,28)(H,26,29)(H,27,30);1H
InChIKeyLMPBCQYSUVJWIJ-UHFFFAOYSA-N
XLogP9.96
TPSA248.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001039.95
LogP ≤ 59.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide;tert-butyl N-[5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide;tert-butyl N-[5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde (CID 159394970) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide;tert-butyl N-[5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide;tert-butyl N-[5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide;tert-butyl N-[5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde is Cc1cc(N)nc(C)c1CNC(=O)c1ncc(Cc2ccc3ncc(Cl)cc3c2)[nH]1.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1ncc(Cc2ccc3ncc(Cl)cc3c2)[nH]1.O=CC(F)(F)F.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide;tert-butyl N-[5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde?
The InChIKey is LMPBCQYSUVJWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3.C22H21ClN6O.C2HF3O/c1-15-8-23(34-26(36)37-27(3,4)5)32-16(2)21(15)14-31-25(35)24-30-13-20(33-24)10-17-6-7-22-18(9-17)11-19(28)12-29-22;1-12-5-20(24)28-13(2)18(12)11-27-22(30)21-26-10-17(29-21)7-14-3-4-19-15(6-14)8-16(23)9-25-19;3-2(4,5)1-6/h6-9,11-13H,10,14H2,1-5H3,(H,30,33)(H,31,35)(H,32,34,36);3-6,8-10H,7,11H2,1-2H3,(H2,24,28)(H,26,29)(H,27,30);1H.
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide;tert-butyl N-[5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide;tert-butyl N-[5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1039.95 g/mol, XLogP of 9.96, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide;tert-butyl N-[5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159394970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).