2-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C19H19F3N4O3S — CID 146525680

IUPAC2-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2C[C@H]3CC[C@H]3C2)ccn1
InChIInChI=1S/C19H19F3N4O3S/c1-30(28,29)16-7-14(4-5-23-16)25-18(27)15-6-13(19(20,21)22)8-24-17(15)26-9-11-2-3-12(11)10-26/h4-8,11-12H,2-3,9-10H2,1H3,(H,23,25,27)/t11-,12+
InChIKeyQKJCEFADBMEURP-TXEJJXNPSA-N
MW440.45 g/mol
LogP3.00
Rot. Bonds4

About 2-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 146525680) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID146525680
Molecular FormulaC19H19F3N4O3S
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC Name2-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2C[C@H]3CC[C@H]3C2)ccn1
InChIInChI=1S/C19H19F3N4O3S/c1-30(28,29)16-7-14(4-5-23-16)25-18(27)15-6-13(19(20,21)22)8-24-17(15)26-9-11-2-3-12(11)10-26/h4-8,11-12H,2-3,9-10H2,1H3,(H,23,25,27)/t11-,12+
InChIKeyQKJCEFADBMEURP-TXEJJXNPSA-N
XLogP3.00
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 146525680) is 2-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is CS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2C[C@H]3CC[C@H]3C2)ccn1.
What is the InChIKey of 2-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is QKJCEFADBMEURP-TXEJJXNPSA-N. The full InChI is InChI=1S/C19H19F3N4O3S/c1-30(28,29)16-7-14(4-5-23-16)25-18(27)15-6-13(19(20,21)22)8-24-17(15)26-9-11-2-3-12(11)10-26/h4-8,11-12H,2-3,9-10H2,1H3,(H,23,25,27)/t11-,12+.
What are the key properties of 2-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).