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

C27H21F4N5O3S — CID 66970893

IUPAC5-[benzenesulfonyl-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
SMILESCOc1cnc2[nH]cc(C(c3ccc(NCc4ccc(C(F)(F)F)nc4)nc3F)S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C27H21F4N5O3S/c1-39-17-11-20-21(15-35-26(20)34-14-17)24(40(37,38)18-5-3-2-4-6-18)19-8-10-23(36-25(19)28)33-13-16-7-9-22(32-12-16)27(29,30)31/h2-12,14-15,24H,13H2,1H3,(H,33,36)(H,34,35)
InChIKeyHKQXBBLZRLBQFR-UHFFFAOYSA-N
MW571.56 g/mol
LogP5.69
Rot. Bonds8

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

5-[benzenesulfonyl-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine (PubChem CID 66970893) has the molecular formula C27H21F4N5O3S and a molecular weight of 571.56 g/mol. Its IUPAC name is 5-[benzenesulfonyl-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[benzenesulfonyl-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
PubChem CID66970893
Molecular FormulaC27H21F4N5O3S
Molecular Weight571.56 g/mol
Exact Mass571.13
IUPAC Name5-[benzenesulfonyl-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
SMILESCOc1cnc2[nH]cc(C(c3ccc(NCc4ccc(C(F)(F)F)nc4)nc3F)S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C27H21F4N5O3S/c1-39-17-11-20-21(15-35-26(20)34-14-17)24(40(37,38)18-5-3-2-4-6-18)19-8-10-23(36-25(19)28)33-13-16-7-9-22(32-12-16)27(29,30)31/h2-12,14-15,24H,13H2,1H3,(H,33,36)(H,34,35)
InChIKeyHKQXBBLZRLBQFR-UHFFFAOYSA-N
XLogP5.69
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-[benzenesulfonyl-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The IUPAC name of 5-[benzenesulfonyl-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine (CID 66970893) is 5-[benzenesulfonyl-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine.
What is the SMILES notation for 5-[benzenesulfonyl-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The canonical SMILES for 5-[benzenesulfonyl-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine is COc1cnc2[nH]cc(C(c3ccc(NCc4ccc(C(F)(F)F)nc4)nc3F)S(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of 5-[benzenesulfonyl-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The InChIKey is HKQXBBLZRLBQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O3S/c1-39-17-11-20-21(15-35-26(20)34-14-17)24(40(37,38)18-5-3-2-4-6-18)19-8-10-23(36-25(19)28)33-13-16-7-9-22(32-12-16)27(29,30)31/h2-12,14-15,24H,13H2,1H3,(H,33,36)(H,34,35).
What are the key properties of 5-[benzenesulfonyl-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
5-[benzenesulfonyl-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine has a molecular weight of 571.56 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzenesulfonyl-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine is sourced from PubChem (CID 66970893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).