N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]ethylamino]pyridine-3-carboxamide

C28H24F2N6O3 — CID 67086230

IUPACN-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]ethylamino]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cccnc1NCCOc1ccc2c(c1)NC(=O)/C2=C\c1cnc[nH]1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H24F2N6O3/c1-16(17-4-7-23(29)24(30)11-17)35-27(37)21-3-2-8-32-26(21)33-9-10-39-19-5-6-20-22(12-18-14-31-15-34-18)28(38)36-25(20)13-19/h2-8,11-16H,9-10H2,1H3,(H,31,34)(H,32,33)(H,35,37)(H,36,38)/b22-12-/t16-/m0/s1
InChIKeyLSKNVPGJFZUIDR-BDQMVGTNSA-N
MW530.54 g/mol
LogP4.56
Rot. Bonds9

About N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]ethylamino]pyridine-3-carboxamide

N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]ethylamino]pyridine-3-carboxamide (PubChem CID 67086230) has the molecular formula C28H24F2N6O3 and a molecular weight of 530.54 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]ethylamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]ethylamino]pyridine-3-carboxamide
PubChem CID67086230
Molecular FormulaC28H24F2N6O3
Molecular Weight530.54 g/mol
Exact Mass530.19
IUPAC NameN-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]ethylamino]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cccnc1NCCOc1ccc2c(c1)NC(=O)/C2=C\c1cnc[nH]1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H24F2N6O3/c1-16(17-4-7-23(29)24(30)11-17)35-27(37)21-3-2-8-32-26(21)33-9-10-39-19-5-6-20-22(12-18-14-31-15-34-18)28(38)36-25(20)13-19/h2-8,11-16H,9-10H2,1H3,(H,31,34)(H,32,33)(H,35,37)(H,36,38)/b22-12-/t16-/m0/s1
InChIKeyLSKNVPGJFZUIDR-BDQMVGTNSA-N
XLogP4.56
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]ethylamino]pyridine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]ethylamino]pyridine-3-carboxamide (CID 67086230) is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]ethylamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]ethylamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]ethylamino]pyridine-3-carboxamide is C[C@H](NC(=O)c1cccnc1NCCOc1ccc2c(c1)NC(=O)/C2=C\c1cnc[nH]1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]ethylamino]pyridine-3-carboxamide?
The InChIKey is LSKNVPGJFZUIDR-BDQMVGTNSA-N. The full InChI is InChI=1S/C28H24F2N6O3/c1-16(17-4-7-23(29)24(30)11-17)35-27(37)21-3-2-8-32-26(21)33-9-10-39-19-5-6-20-22(12-18-14-31-15-34-18)28(38)36-25(20)13-19/h2-8,11-16H,9-10H2,1H3,(H,31,34)(H,32,33)(H,35,37)(H,36,38)/b22-12-/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]ethylamino]pyridine-3-carboxamide?
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]ethylamino]pyridine-3-carboxamide has a molecular weight of 530.54 g/mol, XLogP of 4.56, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]ethylamino]pyridine-3-carboxamide is sourced from PubChem (CID 67086230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).