N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;sulfane

About N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;sulfane

N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;sulfane (PubChem CID 165107587) has the molecular formula C27H24F6N4O3S and a molecular weight of 598.57 g/mol. Its IUPAC name is N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;sulfane.

Molecular Properties

Compound Name	N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;sulfane
PubChem CID	165107587
Molecular Formula	C27H24F6N4O3S
Molecular Weight	598.57 g/mol
Exact Mass	598.15
IUPAC Name	N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;sulfane
SMILES	Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@H](O)C(F)(F)F)nc(N2CCOCC2)c1.S
InChI	InChI=1S/C27H22F6N4O3.H2S/c1-16-2-3-20(36-25(39)17-6-7-34-22(13-17)26(28,29)30)15-21(16)18-12-19(4-5-23(38)27(31,32)33)35-24(14-18)37-8-10-40-11-9-37;/h2-3,6-7,12-15,23,38H,8-11H2,1H3,(H,36,39);1H2/t23-;/m0./s1
InChIKey	ZKCNLGQEVJYSLZ-BQAIUKQQSA-N
XLogP	4.95
TPSA	87.58 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.57
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;sulfane?

The IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;sulfane (CID 165107587) is N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;sulfane.

What is the SMILES notation for N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;sulfane?

The canonical SMILES for N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;sulfane is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@H](O)C(F)(F)F)nc(N2CCOCC2)c1.S.

What is the InChIKey of N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;sulfane?

The InChIKey is ZKCNLGQEVJYSLZ-BQAIUKQQSA-N. The full InChI is InChI=1S/C27H22F6N4O3.H2S/c1-16-2-3-20(36-25(39)17-6-7-34-22(13-17)26(28,29)30)15-21(16)18-12-19(4-5-23(38)27(31,32)33)35-24(14-18)37-8-10-40-11-9-37;/h2-3,6-7,12-15,23,38H,8-11H2,1H3,(H,36,39);1H2/t23-;/m0./s1.

What are the key properties of N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;sulfane?

N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;sulfane has a molecular weight of 598.57 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;sulfane is sourced from PubChem (CID 165107587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).