N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C29H31F4N5O4 — CID 138551759

IUPACN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3ccc(OC4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C29H31F4N5O4/c1-17-16-38(8-7-37(17)2)25-13-23(30)20(18-3-4-27(35-14-18)42-19-5-9-41-10-6-19)11-24(25)36-28(40)21-15-34-26(39)12-22(21)29(31,32)33/h3-4,11-15,17,19H,5-10,16H2,1-2H3,(H,34,39)(H,36,40)/t17-/m0/s1
InChIKeyWHRUNICAOOYPSP-KRWDZBQOSA-N
MW589.59 g/mol
LogP4.55
Rot. Bonds6

About N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138551759) has the molecular formula C29H31F4N5O4 and a molecular weight of 589.59 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID138551759
Molecular FormulaC29H31F4N5O4
Molecular Weight589.59 g/mol
Exact Mass589.23
IUPAC NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3ccc(OC4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C29H31F4N5O4/c1-17-16-38(8-7-37(17)2)25-13-23(30)20(18-3-4-27(35-14-18)42-19-5-9-41-10-6-19)11-24(25)36-28(40)21-15-34-26(39)12-22(21)29(31,32)33/h3-4,11-15,17,19H,5-10,16H2,1-2H3,(H,34,39)(H,36,40)/t17-/m0/s1
InChIKeyWHRUNICAOOYPSP-KRWDZBQOSA-N
XLogP4.55
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.59
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138551759) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@H]1CN(c2cc(F)c(-c3ccc(OC4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C.
What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is WHRUNICAOOYPSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H31F4N5O4/c1-17-16-38(8-7-37(17)2)25-13-23(30)20(18-3-4-27(35-14-18)42-19-5-9-41-10-6-19)11-24(25)36-28(40)21-15-34-26(39)12-22(21)29(31,32)33/h3-4,11-15,17,19H,5-10,16H2,1-2H3,(H,34,39)(H,36,40)/t17-/m0/s1.
What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 589.59 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138551759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).