6-(difluoromethoxy)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]pyridine-3-carboxamide

C30H28F2N6O5 — CID 155924200

IUPAC6-(difluoromethoxy)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]pyridine-3-carboxamide
SMILESCOc1nc2ccccc2cc1-c1cnc([C@H](CCCCCC(=O)c2ncco2)NC(=O)c2ccc(OC(F)F)nc2)[nH]1
InChIInChI=1S/C30H28F2N6O5/c1-41-28-20(15-18-7-5-6-8-21(18)38-28)23-17-35-26(36-23)22(9-3-2-4-10-24(39)29-33-13-14-42-29)37-27(40)19-11-12-25(34-16-19)43-30(31)32/h5-8,11-17,22,30H,2-4,9-10H2,1H3,(H,35,36)(H,37,40)/t22-/m0/s1
InChIKeyDCZZPNFNOSAWES-QFIPXVFZSA-N
MW590.59 g/mol
LogP5.92
Rot. Bonds14

About 6-(difluoromethoxy)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]pyridine-3-carboxamide

6-(difluoromethoxy)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]pyridine-3-carboxamide (PubChem CID 155924200) has the molecular formula C30H28F2N6O5 and a molecular weight of 590.59 g/mol. Its IUPAC name is 6-(difluoromethoxy)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(difluoromethoxy)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]pyridine-3-carboxamide
PubChem CID155924200
Molecular FormulaC30H28F2N6O5
Molecular Weight590.59 g/mol
Exact Mass590.21
IUPAC Name6-(difluoromethoxy)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]pyridine-3-carboxamide
SMILESCOc1nc2ccccc2cc1-c1cnc([C@H](CCCCCC(=O)c2ncco2)NC(=O)c2ccc(OC(F)F)nc2)[nH]1
InChIInChI=1S/C30H28F2N6O5/c1-41-28-20(15-18-7-5-6-8-21(18)38-28)23-17-35-26(36-23)22(9-3-2-4-10-24(39)29-33-13-14-42-29)37-27(40)19-11-12-25(34-16-19)43-30(31)32/h5-8,11-17,22,30H,2-4,9-10H2,1H3,(H,35,36)(H,37,40)/t22-/m0/s1
InChIKeyDCZZPNFNOSAWES-QFIPXVFZSA-N
XLogP5.92
TPSA145.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]pyridine-3-carboxamide?
The IUPAC name of 6-(difluoromethoxy)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]pyridine-3-carboxamide (CID 155924200) is 6-(difluoromethoxy)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(difluoromethoxy)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(difluoromethoxy)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]pyridine-3-carboxamide is COc1nc2ccccc2cc1-c1cnc([C@H](CCCCCC(=O)c2ncco2)NC(=O)c2ccc(OC(F)F)nc2)[nH]1.
What is the InChIKey of 6-(difluoromethoxy)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]pyridine-3-carboxamide?
The InChIKey is DCZZPNFNOSAWES-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H28F2N6O5/c1-41-28-20(15-18-7-5-6-8-21(18)38-28)23-17-35-26(36-23)22(9-3-2-4-10-24(39)29-33-13-14-42-29)37-27(40)19-11-12-25(34-16-19)43-30(31)32/h5-8,11-17,22,30H,2-4,9-10H2,1H3,(H,35,36)(H,37,40)/t22-/m0/s1.
What are the key properties of 6-(difluoromethoxy)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]pyridine-3-carboxamide?
6-(difluoromethoxy)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]pyridine-3-carboxamide has a molecular weight of 590.59 g/mol, XLogP of 5.92, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]pyridine-3-carboxamide is sourced from PubChem (CID 155924200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).