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

C35H42F4N6O3 — CID 137376354

IUPACN-[5-[2-fluoro-5-[(4-morpholin-4-ylpiperidin-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(N5CCOCC5)CC4)ccc3F)ccc2N2CCN(C)CC2)cn1
InChIInChI=1S/C35H42F4N6O3/c1-42-11-13-45(14-12-42)32-6-4-25(20-31(32)41-34(46)28-22-40-33(47-2)21-29(28)35(37,38)39)27-19-24(3-5-30(27)36)23-43-9-7-26(8-10-43)44-15-17-48-18-16-44/h3-6,19-22,26H,7-18,23H2,1-2H3,(H,41,46)
InChIKeyLSYNGTFUYRULPD-UHFFFAOYSA-N
MW670.75 g/mol
LogP5.22
Rot. Bonds8

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

N-[5-[2-fluoro-5-[(4-morpholin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 137376354) has the molecular formula C35H42F4N6O3 and a molecular weight of 670.75 g/mol. Its IUPAC name is N-[5-[2-fluoro-5-[(4-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID137376354
Molecular FormulaC35H42F4N6O3
Molecular Weight670.75 g/mol
Exact Mass670.33
IUPAC NameN-[5-[2-fluoro-5-[(4-morpholin-4-ylpiperidin-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(N5CCOCC5)CC4)ccc3F)ccc2N2CCN(C)CC2)cn1
InChIInChI=1S/C35H42F4N6O3/c1-42-11-13-45(14-12-42)32-6-4-25(20-31(32)41-34(46)28-22-40-33(47-2)21-29(28)35(37,38)39)27-19-24(3-5-30(27)36)23-43-9-7-26(8-10-43)44-15-17-48-18-16-44/h3-6,19-22,26H,7-18,23H2,1-2H3,(H,41,46)
InChIKeyLSYNGTFUYRULPD-UHFFFAOYSA-N
XLogP5.22
TPSA73.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.75
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-5-[(4-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (CID 137376354) is N-[5-[2-fluoro-5-[(4-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-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(N5CCOCC5)CC4)ccc3F)ccc2N2CCN(C)CC2)cn1.
What is the InChIKey of N-[5-[2-fluoro-5-[(4-morpholin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is LSYNGTFUYRULPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F4N6O3/c1-42-11-13-45(14-12-42)32-6-4-25(20-31(32)41-34(46)28-22-40-33(47-2)21-29(28)35(37,38)39)27-19-24(3-5-30(27)36)23-43-9-7-26(8-10-43)44-15-17-48-18-16-44/h3-6,19-22,26H,7-18,23H2,1-2H3,(H,41,46).
What are the key properties of N-[5-[2-fluoro-5-[(4-morpholin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-[2-fluoro-5-[(4-morpholin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 670.75 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-fluoro-5-[(4-morpholin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 137376354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).