N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-2-(trifluoromethyl)pyridine-3-carboxamide

C30H35F4N7O2 — CID 138542300

IUPACN-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-2-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCN(C)CC4)nc3)cc2NC(=O)c2ccc(=O)n(C)c2C(F)(F)F)CCN1C
InChIInChI=1S/C30H35F4N7O2/c1-19-18-41(14-11-38(19)3)25-16-23(31)22(20-5-7-26(35-17-20)40-12-9-37(2)10-13-40)15-24(25)36-29(43)21-6-8-27(42)39(4)28(21)30(32,33)34/h5-8,15-17,19H,9-14,18H2,1-4H3,(H,36,43)/t19-/m1/s1
InChIKeyHBXSVIMUCWWUGZ-LJQANCHMSA-N
MW601.65 g/mol
LogP3.75
Rot. Bonds5

About N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-2-(trifluoromethyl)pyridine-3-carboxamide

N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-2-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 138542300) has the molecular formula C30H35F4N7O2 and a molecular weight of 601.65 g/mol. Its IUPAC name is N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-2-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-2-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID138542300
Molecular FormulaC30H35F4N7O2
Molecular Weight601.65 g/mol
Exact Mass601.28
IUPAC NameN-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-2-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCN(C)CC4)nc3)cc2NC(=O)c2ccc(=O)n(C)c2C(F)(F)F)CCN1C
InChIInChI=1S/C30H35F4N7O2/c1-19-18-41(14-11-38(19)3)25-16-23(31)22(20-5-7-26(35-17-20)40-12-9-37(2)10-13-40)15-24(25)36-29(43)21-6-8-27(42)39(4)28(21)30(32,33)34/h5-8,15-17,19H,9-14,18H2,1-4H3,(H,36,43)/t19-/m1/s1
InChIKeyHBXSVIMUCWWUGZ-LJQANCHMSA-N
XLogP3.75
TPSA76.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.65
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-2-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-2-(trifluoromethyl)pyridine-3-carboxamide (CID 138542300) is N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-2-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-2-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-2-(trifluoromethyl)pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCN(C)CC4)nc3)cc2NC(=O)c2ccc(=O)n(C)c2C(F)(F)F)CCN1C.
What is the InChIKey of N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-2-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is HBXSVIMUCWWUGZ-LJQANCHMSA-N. The full InChI is InChI=1S/C30H35F4N7O2/c1-19-18-41(14-11-38(19)3)25-16-23(31)22(20-5-7-26(35-17-20)40-12-9-37(2)10-13-40)15-24(25)36-29(43)21-6-8-27(42)39(4)28(21)30(32,33)34/h5-8,15-17,19H,9-14,18H2,1-4H3,(H,36,43)/t19-/m1/s1.
What are the key properties of N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-2-(trifluoromethyl)pyridine-3-carboxamide?
N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-2-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 601.65 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-2-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 138542300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).