6-fluoro-5-[(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine

C21H17F4N5O2S — CID 67198551

IUPAC6-fluoro-5-[(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
SMILESCS(=O)(=O)c1cnc2[nH]cc(Cc3ccc(NCc4cnccc4C(F)(F)F)nc3F)c2c1
InChIInChI=1S/C21H17F4N5O2S/c1-33(31,32)15-7-16-13(9-28-20(16)29-11-15)6-12-2-3-18(30-19(12)22)27-10-14-8-26-5-4-17(14)21(23,24)25/h2-5,7-9,11H,6,10H2,1H3,(H,27,30)(H,28,29)
InChIKeyYJOAMKRRUMCIRA-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.12
Rot. Bonds6

About 6-fluoro-5-[(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine

6-fluoro-5-[(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine (PubChem CID 67198551) has the molecular formula C21H17F4N5O2S and a molecular weight of 479.46 g/mol. Its IUPAC name is 6-fluoro-5-[(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-fluoro-5-[(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
PubChem CID67198551
Molecular FormulaC21H17F4N5O2S
Molecular Weight479.46 g/mol
Exact Mass479.10
IUPAC Name6-fluoro-5-[(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
SMILESCS(=O)(=O)c1cnc2[nH]cc(Cc3ccc(NCc4cnccc4C(F)(F)F)nc3F)c2c1
InChIInChI=1S/C21H17F4N5O2S/c1-33(31,32)15-7-16-13(9-28-20(16)29-11-15)6-12-2-3-18(30-19(12)22)27-10-14-8-26-5-4-17(14)21(23,24)25/h2-5,7-9,11H,6,10H2,1H3,(H,27,30)(H,28,29)
InChIKeyYJOAMKRRUMCIRA-UHFFFAOYSA-N
XLogP4.12
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The IUPAC name of 6-fluoro-5-[(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine (CID 67198551) is 6-fluoro-5-[(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine.
What is the SMILES notation for 6-fluoro-5-[(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The canonical SMILES for 6-fluoro-5-[(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine is CS(=O)(=O)c1cnc2[nH]cc(Cc3ccc(NCc4cnccc4C(F)(F)F)nc3F)c2c1.
What is the InChIKey of 6-fluoro-5-[(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The InChIKey is YJOAMKRRUMCIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O2S/c1-33(31,32)15-7-16-13(9-28-20(16)29-11-15)6-12-2-3-18(30-19(12)22)27-10-14-8-26-5-4-17(14)21(23,24)25/h2-5,7-9,11H,6,10H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 6-fluoro-5-[(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
6-fluoro-5-[(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine has a molecular weight of 479.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine is sourced from PubChem (CID 67198551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).