5-cyclopropyl-N-[(3S,4S)-1-[(3,5-dibromo-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

C18H20Br2N4O2 — CID 130395312

IUPAC5-cyclopropyl-N-[(3S,4S)-1-[(3,5-dibromo-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
SMILESC[C@H]1CN(Cc2c(Br)cncc2Br)C[C@H]1NC(=O)c1cc(C2CC2)on1
InChIInChI=1S/C18H20Br2N4O2/c1-10-7-24(8-12-13(19)5-21-6-14(12)20)9-16(10)22-18(25)15-4-17(26-23-15)11-2-3-11/h4-6,10-11,16H,2-3,7-9H2,1H3,(H,22,25)/t10-,16+/m0/s1
InChIKeyCEKPJKMVFVNPKV-MGPLVRAMSA-N
MW484.19 g/mol
LogP3.72
Rot. Bonds5

About 5-cyclopropyl-N-[(3S,4S)-1-[(3,5-dibromo-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

5-cyclopropyl-N-[(3S,4S)-1-[(3,5-dibromo-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 130395312) has the molecular formula C18H20Br2N4O2 and a molecular weight of 484.19 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(3S,4S)-1-[(3,5-dibromo-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[(3S,4S)-1-[(3,5-dibromo-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID130395312
Molecular FormulaC18H20Br2N4O2
Molecular Weight484.19 g/mol
Exact Mass482.00
IUPAC Name5-cyclopropyl-N-[(3S,4S)-1-[(3,5-dibromo-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
SMILESC[C@H]1CN(Cc2c(Br)cncc2Br)C[C@H]1NC(=O)c1cc(C2CC2)on1
InChIInChI=1S/C18H20Br2N4O2/c1-10-7-24(8-12-13(19)5-21-6-14(12)20)9-16(10)22-18(25)15-4-17(26-23-15)11-2-3-11/h4-6,10-11,16H,2-3,7-9H2,1H3,(H,22,25)/t10-,16+/m0/s1
InChIKeyCEKPJKMVFVNPKV-MGPLVRAMSA-N
XLogP3.72
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.19
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[(3S,4S)-1-[(3,5-dibromo-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[(3S,4S)-1-[(3,5-dibromo-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide (CID 130395312) is 5-cyclopropyl-N-[(3S,4S)-1-[(3,5-dibromo-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[(3S,4S)-1-[(3,5-dibromo-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[(3S,4S)-1-[(3,5-dibromo-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide is C[C@H]1CN(Cc2c(Br)cncc2Br)C[C@H]1NC(=O)c1cc(C2CC2)on1.
What is the InChIKey of 5-cyclopropyl-N-[(3S,4S)-1-[(3,5-dibromo-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is CEKPJKMVFVNPKV-MGPLVRAMSA-N. The full InChI is InChI=1S/C18H20Br2N4O2/c1-10-7-24(8-12-13(19)5-21-6-14(12)20)9-16(10)22-18(25)15-4-17(26-23-15)11-2-3-11/h4-6,10-11,16H,2-3,7-9H2,1H3,(H,22,25)/t10-,16+/m0/s1.
What are the key properties of 5-cyclopropyl-N-[(3S,4S)-1-[(3,5-dibromo-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
5-cyclopropyl-N-[(3S,4S)-1-[(3,5-dibromo-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 484.19 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(3S,4S)-1-[(3,5-dibromo-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 130395312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).