N-[3-[7-ethyl-6-[6-(2-methoxyethylamino)-3-pyridinyl]-9-morpholin-4-yl-4,8-dihydro-1H-pyrido[3,2-b]azepin-2-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

C32H40F2N6O4S — CID 123193069

IUPACN-[3-[7-ethyl-6-[6-(2-methoxyethylamino)-3-pyridinyl]-9-morpholin-4-yl-4,8-dihydro-1H-pyrido[3,2-b]azepin-2-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESCCC1=C(c2ccc(NCCOC)nc2)N=C2CC=C(c3cccc(NS(=O)(=O)CCCF)c3F)NC2=C(N2CCOCC2)C1
InChIInChI=1S/C32H40F2N6O4S/c1-3-22-20-28(40-14-17-44-18-15-40)32-27(38-31(22)23-8-11-29(36-21-23)35-13-16-43-2)10-9-25(37-32)24-6-4-7-26(30(24)34)39-45(41,42)19-5-12-33/h4,6-9,11,21,37,39H,3,5,10,12-20H2,1-2H3,(H,35,36)
InChIKeyYNBZROBMLGELHI-UHFFFAOYSA-N
MW642.77 g/mol
LogP4.92
Rot. Bonds13

About N-[3-[7-ethyl-6-[6-(2-methoxyethylamino)-3-pyridinyl]-9-morpholin-4-yl-4,8-dihydro-1H-pyrido[3,2-b]azepin-2-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

N-[3-[7-ethyl-6-[6-(2-methoxyethylamino)-3-pyridinyl]-9-morpholin-4-yl-4,8-dihydro-1H-pyrido[3,2-b]azepin-2-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 123193069) has the molecular formula C32H40F2N6O4S and a molecular weight of 642.77 g/mol. Its IUPAC name is N-[3-[7-ethyl-6-[6-(2-methoxyethylamino)-3-pyridinyl]-9-morpholin-4-yl-4,8-dihydro-1H-pyrido[3,2-b]azepin-2-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[7-ethyl-6-[6-(2-methoxyethylamino)-3-pyridinyl]-9-morpholin-4-yl-4,8-dihydro-1H-pyrido[3,2-b]azepin-2-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
PubChem CID123193069
Molecular FormulaC32H40F2N6O4S
Molecular Weight642.77 g/mol
Exact Mass642.28
IUPAC NameN-[3-[7-ethyl-6-[6-(2-methoxyethylamino)-3-pyridinyl]-9-morpholin-4-yl-4,8-dihydro-1H-pyrido[3,2-b]azepin-2-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESCCC1=C(c2ccc(NCCOC)nc2)N=C2CC=C(c3cccc(NS(=O)(=O)CCCF)c3F)NC2=C(N2CCOCC2)C1
InChIInChI=1S/C32H40F2N6O4S/c1-3-22-20-28(40-14-17-44-18-15-40)32-27(38-31(22)23-8-11-29(36-21-23)35-13-16-43-2)10-9-25(37-32)24-6-4-7-26(30(24)34)39-45(41,42)19-5-12-33/h4,6-9,11,21,37,39H,3,5,10,12-20H2,1-2H3,(H,35,36)
InChIKeyYNBZROBMLGELHI-UHFFFAOYSA-N
XLogP4.92
TPSA117.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.77
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[7-ethyl-6-[6-(2-methoxyethylamino)-3-pyridinyl]-9-morpholin-4-yl-4,8-dihydro-1H-pyrido[3,2-b]azepin-2-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide with MolForge

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Related Compounds

4-[(18E)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine
CID 134156043
US10450297, Example 388
CID 57584570
US10450297, Example 349
CID 57584638
US10450297, Example 291
CID 57584639
N-(4-(2-(3-(morpholinomethyl)phenylamino)pyrimidin-4-yl)phenyl)methanesulfonamide
CID 46882472
4-[(18E)-8-methyl-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,13,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine
CID 134153003
4-[(18E)-8-methyl-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine
CID 134153599
4-[16-Methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,20,22-nonaen-21-yl]morpholine
CID 134156448
4-[[[2-[3-(Morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 166631440
N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[3-(4-morpholinylmethyl)phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide
CID 16723044
US10450297, Example 31
CID 57584524
1-[2-Morpholin-4-yl-5-(2,2,2-trifluoroethylsulfamoyl)pyridin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90100975

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-ethyl-6-[6-(2-methoxyethylamino)-3-pyridinyl]-9-morpholin-4-yl-4,8-dihydro-1H-pyrido[3,2-b]azepin-2-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The IUPAC name of N-[3-[7-ethyl-6-[6-(2-methoxyethylamino)-3-pyridinyl]-9-morpholin-4-yl-4,8-dihydro-1H-pyrido[3,2-b]azepin-2-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (CID 123193069) is N-[3-[7-ethyl-6-[6-(2-methoxyethylamino)-3-pyridinyl]-9-morpholin-4-yl-4,8-dihydro-1H-pyrido[3,2-b]azepin-2-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.
What is the SMILES notation for N-[3-[7-ethyl-6-[6-(2-methoxyethylamino)-3-pyridinyl]-9-morpholin-4-yl-4,8-dihydro-1H-pyrido[3,2-b]azepin-2-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The canonical SMILES for N-[3-[7-ethyl-6-[6-(2-methoxyethylamino)-3-pyridinyl]-9-morpholin-4-yl-4,8-dihydro-1H-pyrido[3,2-b]azepin-2-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is CCC1=C(c2ccc(NCCOC)nc2)N=C2CC=C(c3cccc(NS(=O)(=O)CCCF)c3F)NC2=C(N2CCOCC2)C1.
What is the InChIKey of N-[3-[7-ethyl-6-[6-(2-methoxyethylamino)-3-pyridinyl]-9-morpholin-4-yl-4,8-dihydro-1H-pyrido[3,2-b]azepin-2-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The InChIKey is YNBZROBMLGELHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N6O4S/c1-3-22-20-28(40-14-17-44-18-15-40)32-27(38-31(22)23-8-11-29(36-21-23)35-13-16-43-2)10-9-25(37-32)24-6-4-7-26(30(24)34)39-45(41,42)19-5-12-33/h4,6-9,11,21,37,39H,3,5,10,12-20H2,1-2H3,(H,35,36).
What are the key properties of N-[3-[7-ethyl-6-[6-(2-methoxyethylamino)-3-pyridinyl]-9-morpholin-4-yl-4,8-dihydro-1H-pyrido[3,2-b]azepin-2-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
N-[3-[7-ethyl-6-[6-(2-methoxyethylamino)-3-pyridinyl]-9-morpholin-4-yl-4,8-dihydro-1H-pyrido[3,2-b]azepin-2-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 642.77 g/mol, XLogP of 4.92, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-ethyl-6-[6-(2-methoxyethylamino)-3-pyridinyl]-9-morpholin-4-yl-4,8-dihydro-1H-pyrido[3,2-b]azepin-2-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 123193069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).