N-[5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-3-formyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C31H19F4N5O4S — CID 146557718

IUPACN-[5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-3-formyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCN(c1cc2oc(-c3ccc(C(F)(F)F)nc3)c(C=O)c2cc1-c1ccc2ncn3c4cccc(F)c4cc3c2n1)S(C)(=O)=O
InChIInChI=1S/C31H19F4N5O4S/c1-39(45(2,42)43)25-12-27-17(20(14-41)30(44-27)16-6-9-28(36-13-16)31(33,34)35)10-19(25)22-7-8-23-29(38-22)26-11-18-21(32)4-3-5-24(18)40(26)15-37-23/h3-15H,1-2H3
InChIKeyPDMZKQARDORWHF-UHFFFAOYSA-N
MW633.58 g/mol
LogP6.88
Rot. Bonds5

About N-[5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-3-formyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide

N-[5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-3-formyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 146557718) has the molecular formula C31H19F4N5O4S and a molecular weight of 633.58 g/mol. Its IUPAC name is N-[5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-3-formyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-3-formyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide
PubChem CID146557718
Molecular FormulaC31H19F4N5O4S
Molecular Weight633.58 g/mol
Exact Mass633.11
IUPAC NameN-[5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-3-formyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCN(c1cc2oc(-c3ccc(C(F)(F)F)nc3)c(C=O)c2cc1-c1ccc2ncn3c4cccc(F)c4cc3c2n1)S(C)(=O)=O
InChIInChI=1S/C31H19F4N5O4S/c1-39(45(2,42)43)25-12-27-17(20(14-41)30(44-27)16-6-9-28(36-13-16)31(33,34)35)10-19(25)22-7-8-23-29(38-22)26-11-18-21(32)4-3-5-24(18)40(26)15-37-23/h3-15H,1-2H3
InChIKeyPDMZKQARDORWHF-UHFFFAOYSA-N
XLogP6.88
TPSA110.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.58
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-3-formyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-3-formyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-3-formyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 146557718) is N-[5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-3-formyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-3-formyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-3-formyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CN(c1cc2oc(-c3ccc(C(F)(F)F)nc3)c(C=O)c2cc1-c1ccc2ncn3c4cccc(F)c4cc3c2n1)S(C)(=O)=O.
What is the InChIKey of N-[5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-3-formyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The InChIKey is PDMZKQARDORWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F4N5O4S/c1-39(45(2,42)43)25-12-27-17(20(14-41)30(44-27)16-6-9-28(36-13-16)31(33,34)35)10-19(25)22-7-8-23-29(38-22)26-11-18-21(32)4-3-5-24(18)40(26)15-37-23/h3-15H,1-2H3.
What are the key properties of N-[5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-3-formyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
N-[5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-3-formyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 633.58 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-3-formyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 146557718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).