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2-[(2R)-2-ethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide

C25H30FN5O4S — CID 155084123

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(2R)-2-ethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
SMILESCC[C@@H]1CCCN1c1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)NS(=O)(=O)c1ccn[nH]1
InChIInChI=1S/C25H30FN5O4S/c1-4-19-6-5-11-31(19)24-21(25(32)30-36(33,34)23-9-10-27-29-23)7-8-22(28-24)17-12-18(26)14-20(13-17)35-15-16(2)3/h7-10,12-14,16,19H,4-6,11,15H2,1-3H3,(H,27,29)(H,30,32)/t19-/m1/s1
InChIKeyRAJMEILZVONXMA-LJQANCHMSA-N
MW515.61 g/mol
LogP4.14
Rot. Bonds9

About 2-[(2R)-2-ethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide

2-[(2R)-2-ethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (PubChem CID 155084123) has the molecular formula C25H30FN5O4S and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-[(2R)-2-ethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2R)-2-ethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
PubChem CID155084123
Molecular FormulaC25H30FN5O4S
Molecular Weight515.61 g/mol
Exact Mass515.20
IUPAC Name2-[(2R)-2-ethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
SMILESCC[C@@H]1CCCN1c1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)NS(=O)(=O)c1ccn[nH]1
InChIInChI=1S/C25H30FN5O4S/c1-4-19-6-5-11-31(19)24-21(25(32)30-36(33,34)23-9-10-27-29-23)7-8-22(28-24)17-12-18(26)14-20(13-17)35-15-16(2)3/h7-10,12-14,16,19H,4-6,11,15H2,1-3H3,(H,27,29)(H,30,32)/t19-/m1/s1
InChIKeyRAJMEILZVONXMA-LJQANCHMSA-N
XLogP4.14
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-ethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The IUPAC name of 2-[(2R)-2-ethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (CID 155084123) is 2-[(2R)-2-ethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(2R)-2-ethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(2R)-2-ethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is CC[C@@H]1CCCN1c1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)NS(=O)(=O)c1ccn[nH]1.
What is the InChIKey of 2-[(2R)-2-ethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The InChIKey is RAJMEILZVONXMA-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30FN5O4S/c1-4-19-6-5-11-31(19)24-21(25(32)30-36(33,34)23-9-10-27-29-23)7-8-22(28-24)17-12-18(26)14-20(13-17)35-15-16(2)3/h7-10,12-14,16,19H,4-6,11,15H2,1-3H3,(H,27,29)(H,30,32)/t19-/m1/s1.
What are the key properties of 2-[(2R)-2-ethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
2-[(2R)-2-ethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-ethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is sourced from PubChem (CID 155084123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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