2,2-difluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]propanamide

C26H27F2N5O4 — CID 160508080

IUPAC2,2-difluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]propanamide
SMILESCOc1nc2ccccc2cc1-c1cnc([C@H](CCCCCC(=O)c2ncco2)NC(=O)C(C)(F)F)[nH]1
InChIInChI=1S/C26H27F2N5O4/c1-26(27,28)25(35)33-19(10-4-3-5-11-21(34)24-29-12-13-37-24)22-30-15-20(31-22)17-14-16-8-6-7-9-18(16)32-23(17)36-2/h6-9,12-15,19H,3-5,10-11H2,1-2H3,(H,30,31)(H,33,35)/t19-/m0/s1
InChIKeyQSRHSFQEQDXNSP-IBGZPJMESA-N
MW511.53 g/mol
LogP5.27
Rot. Bonds12

About 2,2-difluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]propanamide

2,2-difluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]propanamide (PubChem CID 160508080) has the molecular formula C26H27F2N5O4 and a molecular weight of 511.53 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]propanamide
PubChem CID160508080
Molecular FormulaC26H27F2N5O4
Molecular Weight511.53 g/mol
Exact Mass511.20
IUPAC Name2,2-difluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]propanamide
SMILESCOc1nc2ccccc2cc1-c1cnc([C@H](CCCCCC(=O)c2ncco2)NC(=O)C(C)(F)F)[nH]1
InChIInChI=1S/C26H27F2N5O4/c1-26(27,28)25(35)33-19(10-4-3-5-11-21(34)24-29-12-13-37-24)22-30-15-20(31-22)17-14-16-8-6-7-9-18(16)32-23(17)36-2/h6-9,12-15,19H,3-5,10-11H2,1-2H3,(H,30,31)(H,33,35)/t19-/m0/s1
InChIKeyQSRHSFQEQDXNSP-IBGZPJMESA-N
XLogP5.27
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2,2-difluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]propanamide?
The IUPAC name of 2,2-difluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]propanamide (CID 160508080) is 2,2-difluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]propanamide is COc1nc2ccccc2cc1-c1cnc([C@H](CCCCCC(=O)c2ncco2)NC(=O)C(C)(F)F)[nH]1.
What is the InChIKey of 2,2-difluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]propanamide?
The InChIKey is QSRHSFQEQDXNSP-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27F2N5O4/c1-26(27,28)25(35)33-19(10-4-3-5-11-21(34)24-29-12-13-37-24)22-30-15-20(31-22)17-14-16-8-6-7-9-18(16)32-23(17)36-2/h6-9,12-15,19H,3-5,10-11H2,1-2H3,(H,30,31)(H,33,35)/t19-/m0/s1.
What are the key properties of 2,2-difluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]propanamide?
2,2-difluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]propanamide has a molecular weight of 511.53 g/mol, XLogP of 5.27, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]propanamide is sourced from PubChem (CID 160508080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).