N-phenylsulfanyl-6-[3-[(2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

About N-phenylsulfanyl-6-[3-[(2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-phenylsulfanyl-6-[3-[(2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 134398820) has the molecular formula C26H28F3N5O2S and a molecular weight of 531.60 g/mol. Its IUPAC name is N-phenylsulfanyl-6-[3-[(2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name	N-phenylsulfanyl-6-[3-[(2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID	134398820
Molecular Formula	C26H28F3N5O2S
Molecular Weight	531.60 g/mol
Exact Mass	531.19
IUPAC Name	N-phenylsulfanyl-6-[3-[(2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILES	C[C@@H]1CN(c2nc(-n3ccc(OC4C[C@H]4C(F)(F)F)n3)ccc2C(=O)NSc2ccccc2)C(C)(C)C1
InChI	InChI=1S/C26H28F3N5O2S/c1-16-14-25(2,3)33(15-16)23-18(24(35)32-37-17-7-5-4-6-8-17)9-10-21(30-23)34-12-11-22(31-34)36-20-13-19(20)26(27,28)29/h4-12,16,19-20H,13-15H2,1-3H3,(H,32,35)/t16-,19+,20?/m0/s1
InChIKey	GSVBMFLYZBOZFN-VPSRXSMPSA-N
XLogP	5.66
TPSA	72.28 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-phenylsulfanyl-6-[3-[(2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-phenylsulfanyl-6-[3-[(2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 134398820) is N-phenylsulfanyl-6-[3-[(2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-phenylsulfanyl-6-[3-[(2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-phenylsulfanyl-6-[3-[(2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(-n3ccc(OC4C[C@H]4C(F)(F)F)n3)ccc2C(=O)NSc2ccccc2)C(C)(C)C1.

What is the InChIKey of N-phenylsulfanyl-6-[3-[(2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is GSVBMFLYZBOZFN-VPSRXSMPSA-N. The full InChI is InChI=1S/C26H28F3N5O2S/c1-16-14-25(2,3)33(15-16)23-18(24(35)32-37-17-7-5-4-6-8-17)9-10-21(30-23)34-12-11-22(31-34)36-20-13-19(20)26(27,28)29/h4-12,16,19-20H,13-15H2,1-3H3,(H,32,35)/t16-,19+,20?/m0/s1.

What are the key properties of N-phenylsulfanyl-6-[3-[(2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

N-phenylsulfanyl-6-[3-[(2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 531.60 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenylsulfanyl-6-[3-[(2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134398820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).