N-[[2-(difluoromethoxy)phenyl]methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine

C32H34F2N4O — CID 22256390

IUPACN-[[2-(difluoromethoxy)phenyl]methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine
SMILESFC(F)Oc1ccccc1CN(Cc1ccc(CNCc2ccccn2)cc1)C1CCCCc2cccnc21
InChIInChI=1S/C32H34F2N4O/c33-32(34)39-30-13-4-2-9-27(30)23-38(29-12-3-1-8-26-10-7-19-37-31(26)29)22-25-16-14-24(15-17-25)20-35-21-28-11-5-6-18-36-28/h2,4-7,9-11,13-19,29,32,35H,1,3,8,12,20-23H2
InChIKeyVAEHEHHOXXADLX-UHFFFAOYSA-N
MW528.65 g/mol
LogP6.84
Rot. Bonds11

About N-[[2-(difluoromethoxy)phenyl]methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine

N-[[2-(difluoromethoxy)phenyl]methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine (PubChem CID 22256390) has the molecular formula C32H34F2N4O and a molecular weight of 528.65 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)phenyl]methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)phenyl]methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine
PubChem CID22256390
Molecular FormulaC32H34F2N4O
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC NameN-[[2-(difluoromethoxy)phenyl]methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine
SMILESFC(F)Oc1ccccc1CN(Cc1ccc(CNCc2ccccn2)cc1)C1CCCCc2cccnc21
InChIInChI=1S/C32H34F2N4O/c33-32(34)39-30-13-4-2-9-27(30)23-38(29-12-3-1-8-26-10-7-19-37-31(26)29)22-25-16-14-24(15-17-25)20-35-21-28-11-5-6-18-36-28/h2,4-7,9-11,13-19,29,32,35H,1,3,8,12,20-23H2
InChIKeyVAEHEHHOXXADLX-UHFFFAOYSA-N
XLogP6.84
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[2-(difluoromethoxy)phenyl]methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine?
The IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine (CID 22256390) is N-[[2-(difluoromethoxy)phenyl]methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine.
What is the SMILES notation for N-[[2-(difluoromethoxy)phenyl]methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine?
The canonical SMILES for N-[[2-(difluoromethoxy)phenyl]methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine is FC(F)Oc1ccccc1CN(Cc1ccc(CNCc2ccccn2)cc1)C1CCCCc2cccnc21.
What is the InChIKey of N-[[2-(difluoromethoxy)phenyl]methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine?
The InChIKey is VAEHEHHOXXADLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O/c33-32(34)39-30-13-4-2-9-27(30)23-38(29-12-3-1-8-26-10-7-19-37-31(26)29)22-25-16-14-24(15-17-25)20-35-21-28-11-5-6-18-36-28/h2,4-7,9-11,13-19,29,32,35H,1,3,8,12,20-23H2.
What are the key properties of N-[[2-(difluoromethoxy)phenyl]methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine?
N-[[2-(difluoromethoxy)phenyl]methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine has a molecular weight of 528.65 g/mol, XLogP of 6.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)phenyl]methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine is sourced from PubChem (CID 22256390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).