sodium;N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide;N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[(1R,5S)-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide;hydroxy-(2-hydroxy-1,3-dihydroinden-2-yl)methanesulfonate

C62H69F2N6NaO10S3 — CID 160935138

IUPACsodium;N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide;N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[(1R,5S)-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide;hydroxy-(2-hydroxy-1,3-dihydroinden-2-yl)methanesulfonate
SMILESO=C(c1cccs1)N(CC1[C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]12)c1ccc(N2CCOCC2)c(F)c1.O=C(c1cccs1)N(CC1[C@H]2CNC[C@@H]12)c1ccc(N2CCOCC2)c(F)c1.O=S(=O)([O-])C(O)C1(O)Cc2ccccc2C1.[Na+]
InChIInChI=1S/C31H34FN3O3S.C21H24FN3O2S.C10H12O5S.Na/c32-27-14-23(7-8-28(27)34-9-11-38-12-10-34)35(30(36)29-6-3-13-39-29)19-26-24-17-33(18-25(24)26)20-31(37)15-21-4-1-2-5-22(21)16-31;22-18-10-14(3-4-19(18)24-5-7-27-8-6-24)25(21(26)20-2-1-9-28-20)13-17-15-11-23-12-16(15)17;11-9(16(13,14)15)10(12)5-7-3-1-2-4-8(7)6-10;/h1-8,13-14,24-26,37H,9-12,15-20H2;1-4,9-10,15-17,23H,5-8,11-13H2;1-4,9,11-12H,5-6H2,(H,13,14,15);/q;;;+1/p-1/t24-,25+,26?;15-,16+,17?;;
InChIKeySTTXGVMCXOKPHY-PMNWFAHYSA-M
MW1215.45 g/mol
LogP3.30
Rot. Bonds14

About sodium;N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide;N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[(1R,5S)-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide;hydroxy-(2-hydroxy-1,3-dihydroinden-2-yl)methanesulfonate

sodium;N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide;N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[(1R,5S)-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide;hydroxy-(2-hydroxy-1,3-dihydroinden-2-yl)methanesulfonate (PubChem CID 160935138) has the molecular formula C62H69F2N6NaO10S3 and a molecular weight of 1215.45 g/mol. Its IUPAC name is sodium;N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide;N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[(1R,5S)-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide;hydroxy-(2-hydroxy-1,3-dihydroinden-2-yl)methanesulfonate.

Molecular Properties

Compound Namesodium;N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide;N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[(1R,5S)-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide;hydroxy-(2-hydroxy-1,3-dihydroinden-2-yl)methanesulfonate
PubChem CID160935138
Molecular FormulaC62H69F2N6NaO10S3
Molecular Weight1215.45 g/mol
Exact Mass1214.41
IUPAC Namesodium;N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide;N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[(1R,5S)-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide;hydroxy-(2-hydroxy-1,3-dihydroinden-2-yl)methanesulfonate
SMILESO=C(c1cccs1)N(CC1[C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]12)c1ccc(N2CCOCC2)c(F)c1.O=C(c1cccs1)N(CC1[C@H]2CNC[C@@H]12)c1ccc(N2CCOCC2)c(F)c1.O=S(=O)([O-])C(O)C1(O)Cc2ccccc2C1.[Na+]
InChIInChI=1S/C31H34FN3O3S.C21H24FN3O2S.C10H12O5S.Na/c32-27-14-23(7-8-28(27)34-9-11-38-12-10-34)35(30(36)29-6-3-13-39-29)19-26-24-17-33(18-25(24)26)20-31(37)15-21-4-1-2-5-22(21)16-31;22-18-10-14(3-4-19(18)24-5-7-27-8-6-24)25(21(26)20-2-1-9-28-20)13-17-15-11-23-12-16(15)17;11-9(16(13,14)15)10(12)5-7-3-1-2-4-8(7)6-10;/h1-8,13-14,24-26,37H,9-12,15-20H2;1-4,9-10,15-17,23H,5-8,11-13H2;1-4,9,11-12H,5-6H2,(H,13,14,15);/q;;;+1/p-1/t24-,25+,26?;15-,16+,17?;;
InChIKeySTTXGVMCXOKPHY-PMNWFAHYSA-M
XLogP3.30
TPSA198.72 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.45
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide;N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[(1R,5S)-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide;hydroxy-(2-hydroxy-1,3-dihydroinden-2-yl)methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide;N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[(1R,5S)-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide;hydroxy-(2-hydroxy-1,3-dihydroinden-2-yl)methanesulfonate?
The IUPAC name of sodium;N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide;N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[(1R,5S)-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide;hydroxy-(2-hydroxy-1,3-dihydroinden-2-yl)methanesulfonate (CID 160935138) is sodium;N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide;N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[(1R,5S)-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide;hydroxy-(2-hydroxy-1,3-dihydroinden-2-yl)methanesulfonate.
What is the SMILES notation for sodium;N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide;N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[(1R,5S)-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide;hydroxy-(2-hydroxy-1,3-dihydroinden-2-yl)methanesulfonate?
The canonical SMILES for sodium;N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide;N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[(1R,5S)-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide;hydroxy-(2-hydroxy-1,3-dihydroinden-2-yl)methanesulfonate is O=C(c1cccs1)N(CC1[C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]12)c1ccc(N2CCOCC2)c(F)c1.O=C(c1cccs1)N(CC1[C@H]2CNC[C@@H]12)c1ccc(N2CCOCC2)c(F)c1.O=S(=O)([O-])C(O)C1(O)Cc2ccccc2C1.[Na+].
What is the InChIKey of sodium;N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide;N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[(1R,5S)-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide;hydroxy-(2-hydroxy-1,3-dihydroinden-2-yl)methanesulfonate?
The InChIKey is STTXGVMCXOKPHY-PMNWFAHYSA-M. The full InChI is InChI=1S/C31H34FN3O3S.C21H24FN3O2S.C10H12O5S.Na/c32-27-14-23(7-8-28(27)34-9-11-38-12-10-34)35(30(36)29-6-3-13-39-29)19-26-24-17-33(18-25(24)26)20-31(37)15-21-4-1-2-5-22(21)16-31;22-18-10-14(3-4-19(18)24-5-7-27-8-6-24)25(21(26)20-2-1-9-28-20)13-17-15-11-23-12-16(15)17;11-9(16(13,14)15)10(12)5-7-3-1-2-4-8(7)6-10;/h1-8,13-14,24-26,37H,9-12,15-20H2;1-4,9-10,15-17,23H,5-8,11-13H2;1-4,9,11-12H,5-6H2,(H,13,14,15);/q;;;+1/p-1/t24-,25+,26?;15-,16+,17?;;.
What are the key properties of sodium;N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide;N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[(1R,5S)-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide;hydroxy-(2-hydroxy-1,3-dihydroinden-2-yl)methanesulfonate?
sodium;N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide;N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[(1R,5S)-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide;hydroxy-(2-hydroxy-1,3-dihydroinden-2-yl)methanesulfonate has a molecular weight of 1215.45 g/mol, XLogP of 3.30, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide;N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[(1R,5S)-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide;hydroxy-(2-hydroxy-1,3-dihydroinden-2-yl)methanesulfonate is sourced from PubChem (CID 160935138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).