N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

C31H34F4N4O3 — CID 137376770

IUPACN-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)cc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H34F4N4O3/c1-18-14-39(15-19(2)38(18)4)28-13-26(32)23(21-7-9-22(10-8-21)42-17-20-5-6-20)11-27(28)36-30(41)24-16-37(3)29(40)12-25(24)31(33,34)35/h7-13,16,18-20H,5-6,14-15,17H2,1-4H3,(H,36,41)/t18-,19+
InChIKeyXUPOVLZXYRJULS-KDURUIRLSA-N
MW586.63 g/mol
LogP5.78
Rot. Bonds7

About N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 137376770) has the molecular formula C31H34F4N4O3 and a molecular weight of 586.63 g/mol. Its IUPAC name is N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID137376770
Molecular FormulaC31H34F4N4O3
Molecular Weight586.63 g/mol
Exact Mass586.26
IUPAC NameN-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)cc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H34F4N4O3/c1-18-14-39(15-19(2)38(18)4)28-13-26(32)23(21-7-9-22(10-8-21)42-17-20-5-6-20)11-27(28)36-30(41)24-16-37(3)29(40)12-25(24)31(33,34)35/h7-13,16,18-20H,5-6,14-15,17H2,1-4H3,(H,36,41)/t18-,19+
InChIKeyXUPOVLZXYRJULS-KDURUIRLSA-N
XLogP5.78
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 137376770) is N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)cc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is XUPOVLZXYRJULS-KDURUIRLSA-N. The full InChI is InChI=1S/C31H34F4N4O3/c1-18-14-39(15-19(2)38(18)4)28-13-26(32)23(21-7-9-22(10-8-21)42-17-20-5-6-20)11-27(28)36-30(41)24-16-37(3)29(40)12-25(24)31(33,34)35/h7-13,16,18-20H,5-6,14-15,17H2,1-4H3,(H,36,41)/t18-,19+.
What are the key properties of N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 586.63 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 137376770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).