N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C28H27F5N4O3 — CID 137376430

About N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 137376430) has the molecular formula C28H27F5N4O3 and a molecular weight of 562.54 g/mol. Its IUPAC name is N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 137376430
• Molecular Formula: C28H27F5N4O3
• Molecular Weight: 562.54 g/mol
• Exact Mass: 562.20
• IUPAC Name: N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: CN1CCN(c2ccc(-c3cc(OCC4CC4)c(F)cc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H27F5N4O3/c1-36-6-8-37(9-7-36)24-5-4-17(18-11-25(22(30)13-21(18)29)40-15-16-2-3-16)10-23(24)35-27(39)19-14-34-26(38)12-20(19)28(31,32)33/h4-5,10-14,16H,2-3,6-9,15H2,1H3,(H,34,38)(H,35,39)
• InChIKey: VXJQBCFPOAUKDT-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 137376430) is N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CN1CCN(c2ccc(-c3cc(OCC4CC4)c(F)cc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is VXJQBCFPOAUKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5N4O3/c1-36-6-8-37(9-7-36)24-5-4-17(18-11-25(22(30)13-21(18)29)40-15-16-2-3-16)10-23(24)35-27(39)19-14-34-26(38)12-20(19)28(31,32)33/h4-5,10-14,16H,2-3,6-9,15H2,1H3,(H,34,38)(H,35,39).

What are the key properties of N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 562.54 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 137376430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).