N-[5-[2-fluoro-5-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

C31H34F5N5O2 — CID 137376289

IUPACN-[5-[2-fluoro-5-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN4CCC(F)CC4)ccc3F)ccc2N2CCN(C)CC2)cn1
InChIInChI=1S/C31H34F5N5O2/c1-39-11-13-41(14-12-39)28-6-4-21(23-15-20(3-5-26(23)33)19-40-9-7-22(32)8-10-40)16-27(28)38-30(42)24-18-37-29(43-2)17-25(24)31(34,35)36/h3-6,15-18,22H,7-14,19H2,1-2H3,(H,38,42)
InChIKeyOZSFVNHGPLWHND-UHFFFAOYSA-N
MW603.64 g/mol
LogP5.85
Rot. Bonds7

About N-[5-[2-fluoro-5-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

N-[5-[2-fluoro-5-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 137376289) has the molecular formula C31H34F5N5O2 and a molecular weight of 603.64 g/mol. Its IUPAC name is N-[5-[2-fluoro-5-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-fluoro-5-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID137376289
Molecular FormulaC31H34F5N5O2
Molecular Weight603.64 g/mol
Exact Mass603.26
IUPAC NameN-[5-[2-fluoro-5-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN4CCC(F)CC4)ccc3F)ccc2N2CCN(C)CC2)cn1
InChIInChI=1S/C31H34F5N5O2/c1-39-11-13-41(14-12-39)28-6-4-21(23-15-20(3-5-26(23)33)19-40-9-7-22(32)8-10-40)16-27(28)38-30(42)24-18-37-29(43-2)17-25(24)31(34,35)36/h3-6,15-18,22H,7-14,19H2,1-2H3,(H,38,42)
InChIKeyOZSFVNHGPLWHND-UHFFFAOYSA-N
XLogP5.85
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-5-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[2-fluoro-5-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (CID 137376289) is N-[5-[2-fluoro-5-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[2-fluoro-5-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[2-fluoro-5-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide is COc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN4CCC(F)CC4)ccc3F)ccc2N2CCN(C)CC2)cn1.
What is the InChIKey of N-[5-[2-fluoro-5-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is OZSFVNHGPLWHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F5N5O2/c1-39-11-13-41(14-12-39)28-6-4-21(23-15-20(3-5-26(23)33)19-40-9-7-22(32)8-10-40)16-27(28)38-30(42)24-18-37-29(43-2)17-25(24)31(34,35)36/h3-6,15-18,22H,7-14,19H2,1-2H3,(H,38,42).
What are the key properties of N-[5-[2-fluoro-5-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-[2-fluoro-5-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 603.64 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-fluoro-5-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 137376289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).