4-[[(3,3-difluorocyclohexyl)methylamino]methyl]-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide

C34H41F2N7O — CID 176754464

IUPAC4-[[(3,3-difluorocyclohexyl)methylamino]methyl]-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide
SMILES[C-]#[N+]C1CC(Cc2nncn2C)(c2cccc(NC(=O)c3cc(CNCC4CCCC(F)(F)C4)c4c(n3)C(C)(C)CC4)c2)C1
InChIInChI=1S/C34H41F2N7O/c1-32(2)12-10-27-23(20-38-19-22-7-6-11-34(35,36)15-22)13-28(41-30(27)32)31(44)40-25-9-5-8-24(14-25)33(16-26(17-33)37-3)18-29-42-39-21-43(29)4/h5,8-9,13-14,21-22,26,38H,6-7,10-12,15-20H2,1-2,4H3,(H,40,44)
InChIKeyYFBIQYDLTNNRGL-UHFFFAOYSA-N
MW601.75 g/mol
LogP6.16
Rot. Bonds9

About 4-[[(3,3-difluorocyclohexyl)methylamino]methyl]-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide

4-[[(3,3-difluorocyclohexyl)methylamino]methyl]-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide (PubChem CID 176754464) has the molecular formula C34H41F2N7O and a molecular weight of 601.75 g/mol. Its IUPAC name is 4-[[(3,3-difluorocyclohexyl)methylamino]methyl]-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(3,3-difluorocyclohexyl)methylamino]methyl]-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide
PubChem CID176754464
Molecular FormulaC34H41F2N7O
Molecular Weight601.75 g/mol
Exact Mass601.33
IUPAC Name4-[[(3,3-difluorocyclohexyl)methylamino]methyl]-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide
SMILES[C-]#[N+]C1CC(Cc2nncn2C)(c2cccc(NC(=O)c3cc(CNCC4CCCC(F)(F)C4)c4c(n3)C(C)(C)CC4)c2)C1
InChIInChI=1S/C34H41F2N7O/c1-32(2)12-10-27-23(20-38-19-22-7-6-11-34(35,36)15-22)13-28(41-30(27)32)31(44)40-25-9-5-8-24(14-25)33(16-26(17-33)37-3)18-29-42-39-21-43(29)4/h5,8-9,13-14,21-22,26,38H,6-7,10-12,15-20H2,1-2,4H3,(H,40,44)
InChIKeyYFBIQYDLTNNRGL-UHFFFAOYSA-N
XLogP6.16
TPSA89.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(3,3-difluorocyclohexyl)methylamino]methyl]-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3,3-difluorocyclohexyl)methylamino]methyl]-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide?
The IUPAC name of 4-[[(3,3-difluorocyclohexyl)methylamino]methyl]-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide (CID 176754464) is 4-[[(3,3-difluorocyclohexyl)methylamino]methyl]-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[(3,3-difluorocyclohexyl)methylamino]methyl]-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide?
The canonical SMILES for 4-[[(3,3-difluorocyclohexyl)methylamino]methyl]-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide is [C-]#[N+]C1CC(Cc2nncn2C)(c2cccc(NC(=O)c3cc(CNCC4CCCC(F)(F)C4)c4c(n3)C(C)(C)CC4)c2)C1.
What is the InChIKey of 4-[[(3,3-difluorocyclohexyl)methylamino]methyl]-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide?
The InChIKey is YFBIQYDLTNNRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F2N7O/c1-32(2)12-10-27-23(20-38-19-22-7-6-11-34(35,36)15-22)13-28(41-30(27)32)31(44)40-25-9-5-8-24(14-25)33(16-26(17-33)37-3)18-29-42-39-21-43(29)4/h5,8-9,13-14,21-22,26,38H,6-7,10-12,15-20H2,1-2,4H3,(H,40,44).
What are the key properties of 4-[[(3,3-difluorocyclohexyl)methylamino]methyl]-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide?
4-[[(3,3-difluorocyclohexyl)methylamino]methyl]-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide has a molecular weight of 601.75 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,3-difluorocyclohexyl)methylamino]methyl]-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide is sourced from PubChem (CID 176754464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).