5-cyclopropyl-6-(2-methylpropylsulfonyl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]pyridine-2-carboxamide

C20H22F3N3O3S — CID 71105750

IUPAC5-cyclopropyl-6-(2-methylpropylsulfonyl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]pyridine-2-carboxamide
SMILESCC(C)CS(=O)(=O)c1nc(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)ccc1C1CC1
InChIInChI=1S/C20H22F3N3O3S/c1-12(2)11-30(28,29)19-15(13-5-6-13)7-8-16(25-19)18(27)26-17(20(21,22)23)14-4-3-9-24-10-14/h3-4,7-10,12-13,17H,5-6,11H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKeyABNXKNCXFQSSMP-KRWDZBQOSA-N
MW441.48 g/mol
LogP3.82
Rot. Bonds7

About 5-cyclopropyl-6-(2-methylpropylsulfonyl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]pyridine-2-carboxamide

5-cyclopropyl-6-(2-methylpropylsulfonyl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]pyridine-2-carboxamide (PubChem CID 71105750) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is 5-cyclopropyl-6-(2-methylpropylsulfonyl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-6-(2-methylpropylsulfonyl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]pyridine-2-carboxamide
PubChem CID71105750
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Name5-cyclopropyl-6-(2-methylpropylsulfonyl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]pyridine-2-carboxamide
SMILESCC(C)CS(=O)(=O)c1nc(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)ccc1C1CC1
InChIInChI=1S/C20H22F3N3O3S/c1-12(2)11-30(28,29)19-15(13-5-6-13)7-8-16(25-19)18(27)26-17(20(21,22)23)14-4-3-9-24-10-14/h3-4,7-10,12-13,17H,5-6,11H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKeyABNXKNCXFQSSMP-KRWDZBQOSA-N
XLogP3.82
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-6-(2-methylpropylsulfonyl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]pyridine-2-carboxamide?
The IUPAC name of 5-cyclopropyl-6-(2-methylpropylsulfonyl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]pyridine-2-carboxamide (CID 71105750) is 5-cyclopropyl-6-(2-methylpropylsulfonyl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-cyclopropyl-6-(2-methylpropylsulfonyl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]pyridine-2-carboxamide?
The canonical SMILES for 5-cyclopropyl-6-(2-methylpropylsulfonyl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]pyridine-2-carboxamide is CC(C)CS(=O)(=O)c1nc(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)ccc1C1CC1.
What is the InChIKey of 5-cyclopropyl-6-(2-methylpropylsulfonyl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]pyridine-2-carboxamide?
The InChIKey is ABNXKNCXFQSSMP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22F3N3O3S/c1-12(2)11-30(28,29)19-15(13-5-6-13)7-8-16(25-19)18(27)26-17(20(21,22)23)14-4-3-9-24-10-14/h3-4,7-10,12-13,17H,5-6,11H2,1-2H3,(H,26,27)/t17-/m0/s1.
What are the key properties of 5-cyclopropyl-6-(2-methylpropylsulfonyl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]pyridine-2-carboxamide?
5-cyclopropyl-6-(2-methylpropylsulfonyl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]pyridine-2-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-6-(2-methylpropylsulfonyl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]pyridine-2-carboxamide is sourced from PubChem (CID 71105750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).