N-[4-fluoro-5-[1-(thiophen-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C30H33F4N5O2S — CID 164607918

IUPACN-[4-fluoro-5-[1-(thiophen-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(Cc4ccsc4)CC3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H33F4N5O2S/c1-18-14-39(15-19(2)37(18)3)27-12-25(31)22(21-4-7-38(8-5-21)16-20-6-9-42-17-20)10-26(27)36-29(41)23-13-35-28(40)11-24(23)30(32,33)34/h4,6,9-13,17-19,23H,5,7-8,14-16H2,1-3H3,(H,36,41)/t18-,19+,23?
InChIKeyRPVCBHZIXUVVLQ-LIMIJEPZSA-N
MW603.69 g/mol
LogP5.36
Rot. Bonds6

About N-[4-fluoro-5-[1-(thiophen-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[4-fluoro-5-[1-(thiophen-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607918) has the molecular formula C30H33F4N5O2S and a molecular weight of 603.69 g/mol. Its IUPAC name is N-[4-fluoro-5-[1-(thiophen-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[1-(thiophen-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607918
Molecular FormulaC30H33F4N5O2S
Molecular Weight603.69 g/mol
Exact Mass603.23
IUPAC NameN-[4-fluoro-5-[1-(thiophen-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(Cc4ccsc4)CC3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H33F4N5O2S/c1-18-14-39(15-19(2)37(18)3)27-12-25(31)22(21-4-7-38(8-5-21)16-20-6-9-42-17-20)10-26(27)36-29(41)23-13-35-28(40)11-24(23)30(32,33)34/h4,6,9-13,17-19,23H,5,7-8,14-16H2,1-3H3,(H,36,41)/t18-,19+,23?
InChIKeyRPVCBHZIXUVVLQ-LIMIJEPZSA-N
XLogP5.36
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[1-(thiophen-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-[1-(thiophen-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607918) is N-[4-fluoro-5-[1-(thiophen-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-[1-(thiophen-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-[1-(thiophen-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(C3=CCN(Cc4ccsc4)CC3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-[1-(thiophen-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is RPVCBHZIXUVVLQ-LIMIJEPZSA-N. The full InChI is InChI=1S/C30H33F4N5O2S/c1-18-14-39(15-19(2)37(18)3)27-12-25(31)22(21-4-7-38(8-5-21)16-20-6-9-42-17-20)10-26(27)36-29(41)23-13-35-28(40)11-24(23)30(32,33)34/h4,6,9-13,17-19,23H,5,7-8,14-16H2,1-3H3,(H,36,41)/t18-,19+,23?.
What are the key properties of N-[4-fluoro-5-[1-(thiophen-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[4-fluoro-5-[1-(thiophen-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 603.69 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[1-(thiophen-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).