N-[(5S)-5-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide

C35H36Cl2F5N5O6 — CID 137365680

IUPACN-[(5S)-5-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](CCCCNC(=O)c2ccccn2)NC(=O)C(F)(F)c2ccc(Cl)c(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C35H36Cl2F5N5O6/c1-19(2)27(29(48)35(40,41)42)46-32(51)28(20-10-13-22(53-3)14-11-20)47-31(50)26(9-5-7-17-44-30(49)25-8-4-6-16-43-25)45-33(52)34(38,39)21-12-15-23(36)24(37)18-21/h4,6,8,10-16,18-19,26-28H,5,7,9,17H2,1-3H3,(H,44,49)(H,45,52)(H,46,51)(H,47,50)/t26-,27-,28-/m0/s1
InChIKeyFTKPMIMAVRWHMV-KCHLEUMXSA-N
MW788.60 g/mol
LogP5.70
Rot. Bonds17

About N-[(5S)-5-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide

N-[(5S)-5-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide (PubChem CID 137365680) has the molecular formula C35H36Cl2F5N5O6 and a molecular weight of 788.60 g/mol. Its IUPAC name is N-[(5S)-5-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(5S)-5-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide
PubChem CID137365680
Molecular FormulaC35H36Cl2F5N5O6
Molecular Weight788.60 g/mol
Exact Mass787.20
IUPAC NameN-[(5S)-5-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](CCCCNC(=O)c2ccccn2)NC(=O)C(F)(F)c2ccc(Cl)c(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C35H36Cl2F5N5O6/c1-19(2)27(29(48)35(40,41)42)46-32(51)28(20-10-13-22(53-3)14-11-20)47-31(50)26(9-5-7-17-44-30(49)25-8-4-6-16-43-25)45-33(52)34(38,39)21-12-15-23(36)24(37)18-21/h4,6,8,10-16,18-19,26-28H,5,7,9,17H2,1-3H3,(H,44,49)(H,45,52)(H,46,51)(H,47,50)/t26-,27-,28-/m0/s1
InChIKeyFTKPMIMAVRWHMV-KCHLEUMXSA-N
XLogP5.70
TPSA155.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.60
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(5S)-5-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide?
The IUPAC name of N-[(5S)-5-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide (CID 137365680) is N-[(5S)-5-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(5S)-5-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(5S)-5-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide is COc1ccc([C@H](NC(=O)[C@H](CCCCNC(=O)c2ccccn2)NC(=O)C(F)(F)c2ccc(Cl)c(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of N-[(5S)-5-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide?
The InChIKey is FTKPMIMAVRWHMV-KCHLEUMXSA-N. The full InChI is InChI=1S/C35H36Cl2F5N5O6/c1-19(2)27(29(48)35(40,41)42)46-32(51)28(20-10-13-22(53-3)14-11-20)47-31(50)26(9-5-7-17-44-30(49)25-8-4-6-16-43-25)45-33(52)34(38,39)21-12-15-23(36)24(37)18-21/h4,6,8,10-16,18-19,26-28H,5,7,9,17H2,1-3H3,(H,44,49)(H,45,52)(H,46,51)(H,47,50)/t26-,27-,28-/m0/s1.
What are the key properties of N-[(5S)-5-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide?
N-[(5S)-5-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide has a molecular weight of 788.60 g/mol, XLogP of 5.70, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-6-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-6-oxohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 137365680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).