3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(dipropylamino)methyl]phenyl]ethyl]propanamide

C31H37F2N5O — CID 122485106

About 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(dipropylamino)methyl]phenyl]ethyl]propanamide

3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(dipropylamino)methyl]phenyl]ethyl]propanamide (PubChem CID 122485106) has the molecular formula C31H37F2N5O and a molecular weight of 533.67 g/mol. Its IUPAC name is 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(dipropylamino)methyl]phenyl]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(dipropylamino)methyl]phenyl]ethyl]propanamide
• PubChem CID: 122485106
• Molecular Formula: C31H37F2N5O
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.30
• IUPAC Name: 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(dipropylamino)methyl]phenyl]ethyl]propanamide
• SMILES: CCCN(CCC)Cc1ccc([C@H](C)NC(=O)CCc2nc3cccnc3n2Cc2ccc(F)c(F)c2)cc1
• InChI: InChI=1S/C31H37F2N5O/c1-4-17-37(18-5-2)20-23-8-11-25(12-9-23)22(3)35-30(39)15-14-29-36-28-7-6-16-34-31(28)38(29)21-24-10-13-26(32)27(33)19-24/h6-13,16,19,22H,4-5,14-15,17-18,20-21H2,1-3H3,(H,35,39)/t22-/m0/s1
• InChIKey: PDIHKMDJUDGDDN-QFIPXVFZSA-N
• XLogP: 6.19
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(dipropylamino)methyl]phenyl]ethyl]propanamide?

The IUPAC name of 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(dipropylamino)methyl]phenyl]ethyl]propanamide (CID 122485106) is 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(dipropylamino)methyl]phenyl]ethyl]propanamide.

What is the SMILES notation for 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(dipropylamino)methyl]phenyl]ethyl]propanamide?

The canonical SMILES for 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(dipropylamino)methyl]phenyl]ethyl]propanamide is CCCN(CCC)Cc1ccc([C@H](C)NC(=O)CCc2nc3cccnc3n2Cc2ccc(F)c(F)c2)cc1.

What is the InChIKey of 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(dipropylamino)methyl]phenyl]ethyl]propanamide?

The InChIKey is PDIHKMDJUDGDDN-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H37F2N5O/c1-4-17-37(18-5-2)20-23-8-11-25(12-9-23)22(3)35-30(39)15-14-29-36-28-7-6-16-34-31(28)38(29)21-24-10-13-26(32)27(33)19-24/h6-13,16,19,22H,4-5,14-15,17-18,20-21H2,1-3H3,(H,35,39)/t22-/m0/s1.

What are the key properties of 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(dipropylamino)methyl]phenyl]ethyl]propanamide?

3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(dipropylamino)methyl]phenyl]ethyl]propanamide has a molecular weight of 533.67 g/mol, XLogP of 6.19, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(dipropylamino)methyl]phenyl]ethyl]propanamide is sourced from PubChem (CID 122485106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).