4,5-dibromo-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide

C10H13Br2N3O — CID 58748196

IUPAC4,5-dibromo-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NC[C@H]1CCNC1)c1cc(Br)c(Br)[nH]1
InChIInChI=1S/C10H13Br2N3O/c11-7-3-8(15-9(7)12)10(16)14-5-6-1-2-13-4-6/h3,6,13,15H,1-2,4-5H2,(H,14,16)/t6-/m0/s1
InChIKeyZUGRBUCGAXFHOH-LURJTMIESA-N
MW351.04 g/mol
LogP1.88
Rot. Bonds3

About 4,5-dibromo-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide

4,5-dibromo-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 58748196) has the molecular formula C10H13Br2N3O and a molecular weight of 351.04 g/mol. Its IUPAC name is 4,5-dibromo-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID58748196
Molecular FormulaC10H13Br2N3O
Molecular Weight351.04 g/mol
Exact Mass348.94
IUPAC Name4,5-dibromo-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NC[C@H]1CCNC1)c1cc(Br)c(Br)[nH]1
InChIInChI=1S/C10H13Br2N3O/c11-7-3-8(15-9(7)12)10(16)14-5-6-1-2-13-4-6/h3,6,13,15H,1-2,4-5H2,(H,14,16)/t6-/m0/s1
InChIKeyZUGRBUCGAXFHOH-LURJTMIESA-N
XLogP1.88
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.04
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-hydroxy-N-(pyrrolidin-3-ylmethyl)benzamide
CID 114103391
2,4,5-trimethyl-N-(pyrrolidin-3-ylmethyl)benzamide
CID 115271836
3-bromo-N-(pyrrolidin-3-ylmethyl)pyridine-2-carboxamide
CID 107520198
5-bromo-N-(pyrrolidin-3-ylmethyl)pyridine-3-carboxamide
CID 80564437
5-chloro-6,7-difluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1H-indole-2-carboxamide
CID 139371482
5-bromo-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 58748328
4-iodo-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564144
N-(pyrrolidin-3-ylmethyl)naphthalene-2-carboxamide
CID 80564611
4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564436
3,5-dichloro-2-hydroxy-N-(pyrrolidin-3-ylmethyl)benzamide
CID 178146409
N-(pyrrolidin-3-ylmethyl)thiophene-2-carboxamide
CID 71645410
2,4-dibromo-N-(piperidin-4-ylmethyl)benzamide
CID 114018481

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide (CID 58748196) is 4,5-dibromo-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide is O=C(NC[C@H]1CCNC1)c1cc(Br)c(Br)[nH]1.
What is the InChIKey of 4,5-dibromo-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is ZUGRBUCGAXFHOH-LURJTMIESA-N. The full InChI is InChI=1S/C10H13Br2N3O/c11-7-3-8(15-9(7)12)10(16)14-5-6-1-2-13-4-6/h3,6,13,15H,1-2,4-5H2,(H,14,16)/t6-/m0/s1.
What are the key properties of 4,5-dibromo-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?
4,5-dibromo-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 351.04 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 58748196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).