N-[(1S)-1-[3-(4-acetamidophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[(1S)-1-[3-[4-(butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[(1S)-1-[3-(4-acetamidophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[(1S)-1-[3-[4-(butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[(1S)-1-[3-(4-acetamidophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[(1S)-1-[3-[4-(butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-(4-acetamidophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[(1S)-1-[3-[4-(butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 159822718) has the molecular formula C98H87F13N12O7S and a molecular weight of 1823.89 g/mol. Its IUPAC name is N-[(1S)-1-[3-(4-acetamidophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[(1S)-1-[3-[4-(butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

Compound Name	N-[(1S)-1-[3-(4-acetamidophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[(1S)-1-[3-[4-(butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID	159822718
Molecular Formula	C98H87F13N12O7S
Molecular Weight	1823.89 g/mol
Exact Mass	1822.63
IUPAC Name	N-[(1S)-1-[3-(4-acetamidophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[(1S)-1-[3-[4-(butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILES	CC(=O)Nc1ccc(-c2cccnc2[C@H](Cc2cc(C)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)cc1.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C2CC2CC3)Cc2cc(F)cc(F)c2)ccc1F.CCCCNS(=O)(=O)c1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1
InChI	InChI=1S/C33H31F6N5O3S.C33H28F5N3O2.C32H28F2N4O2/c1-2-3-11-41-48(46,47)22-8-6-19(7-9-22)23-5-4-10-40-29(23)26(14-18-12-20(34)15-21(35)13-18)42-27(45)17-44-31-28(30(43-44)32(36)37)24-16-25(24)33(31,38)39;1-17(42)27-13-19(5-7-29(27)36)25-3-2-8-39-30(25)21(9-18-10-22(34)15-23(35)11-18)12-24(43)16-41-32-26(31(40-41)33(37)38)6-4-20-14-28(20)32;1-19-12-21(14-25(34)13-19)15-30(38-31(40)16-23-18-36-29-10-7-24(33)17-28(23)29)32-27(4-3-11-35-32)22-5-8-26(9-6-22)37-20(2)39/h4-10,12-13,15,24-26,32,41H,2-3,11,14,16-17H2,1H3,(H,42,45);2-3,5,7-8,10-11,13,15,20-21,28,33H,4,6,9,12,14,16H2,1H3;3-14,17-18,30,36H,15-16H2,1-2H3,(H,37,39)(H,38,40)/t24?,25?,26-;20?,21-,28?;30-/m010/s1
InChIKey	NMLHROLDULOIGV-ASWAMQIUSA-N
XLogP	20.50
TPSA	257.71 Å²
H-Bond Donors	5
H-Bond Acceptors	14
Rotatable Bonds	31
Heavy Atoms	131
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1823.89
LogP ≤ 5	20.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[3-(4-acetamidophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[(1S)-1-[3-[4-(butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(4-acetamidophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[(1S)-1-[3-[4-(butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-(4-acetamidophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[(1S)-1-[3-[4-(butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 159822718) is N-[(1S)-1-[3-(4-acetamidophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[(1S)-1-[3-[4-(butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-(4-acetamidophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[(1S)-1-[3-[4-(butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-(4-acetamidophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[(1S)-1-[3-[4-(butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CC(=O)Nc1ccc(-c2cccnc2[C@H](Cc2cc(C)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)cc1.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C2CC2CC3)Cc2cc(F)cc(F)c2)ccc1F.CCCCNS(=O)(=O)c1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.

What is the InChIKey of N-[(1S)-1-[3-(4-acetamidophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[(1S)-1-[3-[4-(butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is NMLHROLDULOIGV-ASWAMQIUSA-N. The full InChI is InChI=1S/C33H31F6N5O3S.C33H28F5N3O2.C32H28F2N4O2/c1-2-3-11-41-48(46,47)22-8-6-19(7-9-22)23-5-4-10-40-29(23)26(14-18-12-20(34)15-21(35)13-18)42-27(45)17-44-31-28(30(43-44)32(36)37)24-16-25(24)33(31,38)39;1-17(42)27-13-19(5-7-29(27)36)25-3-2-8-39-30(25)21(9-18-10-22(34)15-23(35)11-18)12-24(43)16-41-32-26(31(40-41)33(37)38)6-4-20-14-28(20)32;1-19-12-21(14-25(34)13-19)15-30(38-31(40)16-23-18-36-29-10-7-24(33)17-28(23)29)32-27(4-3-11-35-32)22-5-8-26(9-6-22)37-20(2)39/h4-10,12-13,15,24-26,32,41H,2-3,11,14,16-17H2,1H3,(H,42,45);2-3,5,7-8,10-11,13,15,20-21,28,33H,4,6,9,12,14,16H2,1H3;3-14,17-18,30,36H,15-16H2,1-2H3,(H,37,39)(H,38,40)/t24?,25?,26-;20?,21-,28?;30-/m010/s1.

What are the key properties of N-[(1S)-1-[3-(4-acetamidophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[(1S)-1-[3-[4-(butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

Where does this data come from?

All data for N-[(1S)-1-[3-(4-acetamidophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[(1S)-1-[3-[4-(butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 159822718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).