N-(3-fluoro-2-methylphenyl)-4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

C25H30FN5O2S — CID 164775095

IUPACN-(3-fluoro-2-methylphenyl)-4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCc1c(F)cccc1NC(=S)C1=C(NCc2ccncc2OC[C@@H]2CCCN2C)CCNC1=O
InChIInChI=1S/C25H30FN5O2S/c1-16-19(26)6-3-7-20(16)30-25(34)23-21(9-11-28-24(23)32)29-13-17-8-10-27-14-22(17)33-15-18-5-4-12-31(18)2/h3,6-8,10,14,18,29H,4-5,9,11-13,15H2,1-2H3,(H,28,32)(H,30,34)/t18-/m0/s1
InChIKeyCXXFXSRGNOKWJN-SFHVURJKSA-N
MW483.61 g/mol
LogP3.31
Rot. Bonds8

About N-(3-fluoro-2-methylphenyl)-4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

N-(3-fluoro-2-methylphenyl)-4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 164775095) has the molecular formula C25H30FN5O2S and a molecular weight of 483.61 g/mol. Its IUPAC name is N-(3-fluoro-2-methylphenyl)-4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

Compound NameN-(3-fluoro-2-methylphenyl)-4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
PubChem CID164775095
Molecular FormulaC25H30FN5O2S
Molecular Weight483.61 g/mol
Exact Mass483.21
IUPAC NameN-(3-fluoro-2-methylphenyl)-4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCc1c(F)cccc1NC(=S)C1=C(NCc2ccncc2OC[C@@H]2CCCN2C)CCNC1=O
InChIInChI=1S/C25H30FN5O2S/c1-16-19(26)6-3-7-20(16)30-25(34)23-21(9-11-28-24(23)32)29-13-17-8-10-27-14-22(17)33-15-18-5-4-12-31(18)2/h3,6-8,10,14,18,29H,4-5,9,11-13,15H2,1-2H3,(H,28,32)(H,30,34)/t18-/m0/s1
InChIKeyCXXFXSRGNOKWJN-SFHVURJKSA-N
XLogP3.31
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-methylphenyl)-4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The IUPAC name of N-(3-fluoro-2-methylphenyl)-4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (CID 164775095) is N-(3-fluoro-2-methylphenyl)-4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.
What is the SMILES notation for N-(3-fluoro-2-methylphenyl)-4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The canonical SMILES for N-(3-fluoro-2-methylphenyl)-4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is Cc1c(F)cccc1NC(=S)C1=C(NCc2ccncc2OC[C@@H]2CCCN2C)CCNC1=O.
What is the InChIKey of N-(3-fluoro-2-methylphenyl)-4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The InChIKey is CXXFXSRGNOKWJN-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30FN5O2S/c1-16-19(26)6-3-7-20(16)30-25(34)23-21(9-11-28-24(23)32)29-13-17-8-10-27-14-22(17)33-15-18-5-4-12-31(18)2/h3,6-8,10,14,18,29H,4-5,9,11-13,15H2,1-2H3,(H,28,32)(H,30,34)/t18-/m0/s1.
What are the key properties of N-(3-fluoro-2-methylphenyl)-4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
N-(3-fluoro-2-methylphenyl)-4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide has a molecular weight of 483.61 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-methylphenyl)-4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 164775095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).