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

C31H32F2N4 — CID 22256408

IUPACN-[(2,6-difluorophenyl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine
SMILESFc1cccc(F)c1CN(Cc1ccc(CNCc2ccccn2)cc1)C1CCCCc2cccnc21
InChIInChI=1S/C31H32F2N4/c32-28-10-5-11-29(33)27(28)22-37(30-12-2-1-7-25-8-6-18-36-31(25)30)21-24-15-13-23(14-16-24)19-34-20-26-9-3-4-17-35-26/h3-6,8-11,13-18,30,34H,1-2,7,12,19-22H2
InChIKeyPIGANJHCFCHTSW-UHFFFAOYSA-N
MW498.62 g/mol
LogP6.51
Rot. Bonds9

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

N-[(2,6-difluorophenyl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine (PubChem CID 22256408) has the molecular formula C31H32F2N4 and a molecular weight of 498.62 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine
PubChem CID22256408
Molecular FormulaC31H32F2N4
Molecular Weight498.62 g/mol
Exact Mass498.26
IUPAC NameN-[(2,6-difluorophenyl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine
SMILESFc1cccc(F)c1CN(Cc1ccc(CNCc2ccccn2)cc1)C1CCCCc2cccnc21
InChIInChI=1S/C31H32F2N4/c32-28-10-5-11-29(33)27(28)22-37(30-12-2-1-7-25-8-6-18-36-31(25)30)21-24-15-13-23(14-16-24)19-34-20-26-9-3-4-17-35-26/h3-6,8-11,13-18,30,34H,1-2,7,12,19-22H2
InChIKeyPIGANJHCFCHTSW-UHFFFAOYSA-N
XLogP6.51
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine (CID 22256408) is N-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine is Fc1cccc(F)c1CN(Cc1ccc(CNCc2ccccn2)cc1)C1CCCCc2cccnc21.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine?
The InChIKey is PIGANJHCFCHTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4/c32-28-10-5-11-29(33)27(28)22-37(30-12-2-1-7-25-8-6-18-36-31(25)30)21-24-15-13-23(14-16-24)19-34-20-26-9-3-4-17-35-26/h3-6,8-11,13-18,30,34H,1-2,7,12,19-22H2.
What are the key properties of N-[(2,6-difluorophenyl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine?
N-[(2,6-difluorophenyl)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 498.62 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)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 22256408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).