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

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

3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-(3-methylpiperazin-1-yl)phenyl]ethyl]propanamide (PubChem CID 122445537) has the molecular formula C29H32F2N6O and a molecular weight of 518.61 g/mol. Its IUPAC name is 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-(3-methylpiperazin-1-yl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name	3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-(3-methylpiperazin-1-yl)phenyl]ethyl]propanamide
PubChem CID	122445537
Molecular Formula	C29H32F2N6O
Molecular Weight	518.61 g/mol
Exact Mass	518.26
IUPAC Name	3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-(3-methylpiperazin-1-yl)phenyl]ethyl]propanamide
SMILES	CC1CN(c2ccc([C@H](C)NC(=O)CCc3nc4cccnc4n3Cc3ccc(F)c(F)c3)cc2)CCN1
InChI	InChI=1S/C29H32F2N6O/c1-19-17-36(15-14-32-19)23-8-6-22(7-9-23)20(2)34-28(38)12-11-27-35-26-4-3-13-33-29(26)37(27)18-21-5-10-24(30)25(31)16-21/h3-10,13,16,19-20,32H,11-12,14-15,17-18H2,1-2H3,(H,34,38)/t19?,20-/m0/s1
InChIKey	PFAQVIPOKZVIHM-ANYOKISRSA-N
XLogP	4.37
TPSA	75.08 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Related Compounds

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-(3-methylpiperazin-1-yl)phenyl]ethyl]propanamide?

The IUPAC name of 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-(3-methylpiperazin-1-yl)phenyl]ethyl]propanamide (CID 122445537) is 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-(3-methylpiperazin-1-yl)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-(3-methylpiperazin-1-yl)phenyl]ethyl]propanamide?

The canonical SMILES for 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-(3-methylpiperazin-1-yl)phenyl]ethyl]propanamide is CC1CN(c2ccc([C@H](C)NC(=O)CCc3nc4cccnc4n3Cc3ccc(F)c(F)c3)cc2)CCN1.

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

The InChIKey is PFAQVIPOKZVIHM-ANYOKISRSA-N. The full InChI is InChI=1S/C29H32F2N6O/c1-19-17-36(15-14-32-19)23-8-6-22(7-9-23)20(2)34-28(38)12-11-27-35-26-4-3-13-33-29(26)37(27)18-21-5-10-24(30)25(31)16-21/h3-10,13,16,19-20,32H,11-12,14-15,17-18H2,1-2H3,(H,34,38)/t19?,20-/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-(3-methylpiperazin-1-yl)phenyl]ethyl]propanamide?

3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-(3-methylpiperazin-1-yl)phenyl]ethyl]propanamide has a molecular weight of 518.61 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-methylpiperazin-1-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 122445537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).