N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide

C24H29FN6O4 — CID 148580707

IUPACN-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
SMILESCOc1cc(-c2cnc([C@H](CCCCCC(=O)c3ncco3)NC(=O)C3CN(C)C3)[nH]2)c(F)cn1
InChIInChI=1S/C24H29FN6O4/c1-31-13-15(14-31)23(33)30-18(6-4-3-5-7-20(32)24-26-8-9-35-24)22-28-12-19(29-22)16-10-21(34-2)27-11-17(16)25/h8-12,15,18H,3-7,13-14H2,1-2H3,(H,28,29)(H,30,33)/t18-/m0/s1
InChIKeyMYRMVIINVZTODT-SFHVURJKSA-N
MW484.53 g/mol
LogP3.16
Rot. Bonds12

About N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide

N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide (PubChem CID 148580707) has the molecular formula C24H29FN6O4 and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
PubChem CID148580707
Molecular FormulaC24H29FN6O4
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC NameN-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
SMILESCOc1cc(-c2cnc([C@H](CCCCCC(=O)c3ncco3)NC(=O)C3CN(C)C3)[nH]2)c(F)cn1
InChIInChI=1S/C24H29FN6O4/c1-31-13-15(14-31)23(33)30-18(6-4-3-5-7-20(32)24-26-8-9-35-24)22-28-12-19(29-22)16-10-21(34-2)27-11-17(16)25/h8-12,15,18H,3-7,13-14H2,1-2H3,(H,28,29)(H,30,33)/t18-/m0/s1
InChIKeyMYRMVIINVZTODT-SFHVURJKSA-N
XLogP3.16
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide (CID 148580707) is N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide is COc1cc(-c2cnc([C@H](CCCCCC(=O)c3ncco3)NC(=O)C3CN(C)C3)[nH]2)c(F)cn1.
What is the InChIKey of N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The InChIKey is MYRMVIINVZTODT-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29FN6O4/c1-31-13-15(14-31)23(33)30-18(6-4-3-5-7-20(32)24-26-8-9-35-24)22-28-12-19(29-22)16-10-21(34-2)27-11-17(16)25/h8-12,15,18H,3-7,13-14H2,1-2H3,(H,28,29)(H,30,33)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide has a molecular weight of 484.53 g/mol, XLogP of 3.16, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 148580707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).