(3S)-N-(5-bromo-2-pyridinyl)-1-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide

C20H25BrN4O3 — CID 95345085

IUPAC(3S)-N-(5-bromo-2-pyridinyl)-1-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cn1)[C@H]1CCCN(C(=O)[C@H]2CC(=O)N(CC3CC3)C2)C1
InChIInChI=1S/C20H25BrN4O3/c21-16-5-6-17(22-9-16)23-19(27)14-2-1-7-24(11-14)20(28)15-8-18(26)25(12-15)10-13-3-4-13/h5-6,9,13-15H,1-4,7-8,10-12H2,(H,22,23,27)/t14-,15-/m0/s1
InChIKeyAQUHYTGJKIJGKK-GJZGRUSLSA-N
MW449.35 g/mol
LogP2.28
Rot. Bonds5

About (3S)-N-(5-bromo-2-pyridinyl)-1-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide

(3S)-N-(5-bromo-2-pyridinyl)-1-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide (PubChem CID 95345085) has the molecular formula C20H25BrN4O3 and a molecular weight of 449.35 g/mol. Its IUPAC name is (3S)-N-(5-bromo-2-pyridinyl)-1-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-bromo-2-pyridinyl)-1-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide
PubChem CID95345085
Molecular FormulaC20H25BrN4O3
Molecular Weight449.35 g/mol
Exact Mass448.11
IUPAC Name(3S)-N-(5-bromo-2-pyridinyl)-1-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cn1)[C@H]1CCCN(C(=O)[C@H]2CC(=O)N(CC3CC3)C2)C1
InChIInChI=1S/C20H25BrN4O3/c21-16-5-6-17(22-9-16)23-19(27)14-2-1-7-24(11-14)20(28)15-8-18(26)25(12-15)10-13-3-4-13/h5-6,9,13-15H,1-4,7-8,10-12H2,(H,22,23,27)/t14-,15-/m0/s1
InChIKeyAQUHYTGJKIJGKK-GJZGRUSLSA-N
XLogP2.28
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(5-bromo-2-pyridinyl)-1-[(3R)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide
CID 95345083
(3R)-N-(5-bromo-2-pyridinyl)-1-(2-cyclopentylacetyl)piperidine-3-carboxamide
CID 95761683
N-(5-bromo-2-pyridinyl)-1-(piperidine-3-carbonyl)piperidine-3-carboxamide
CID 119856395
(3S)-N-(5-bromo-2-pyridinyl)-1-(3-cyclopentylpropanoyl)piperidine-3-carboxamide
CID 94134844
N-(5-bromo-2-pyridinyl)-1-(piperidine-2-carbonyl)piperidine-3-carboxamide;dihydrochloride
CID 119856404
N-(5-bromo-2-pyridinyl)-1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxamide
CID 55992546
(3R)-1-(cyclopropylmethyl)-5-oxo-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 97016454
1-(bicyclo[2.2.1]heptane-2-carbonyl)-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide
CID 55930745
N-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide
CID 55993827
(4R)-1-(cyclopropylmethyl)-4-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 95158273
(4S)-1-(cyclopropylmethyl)-4-[(3S)-3-pyrazol-1-ylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 95158276
methyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate
CID 51960685

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-bromo-2-pyridinyl)-1-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(5-bromo-2-pyridinyl)-1-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide (CID 95345085) is (3S)-N-(5-bromo-2-pyridinyl)-1-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-bromo-2-pyridinyl)-1-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(5-bromo-2-pyridinyl)-1-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide is O=C(Nc1ccc(Br)cn1)[C@H]1CCCN(C(=O)[C@H]2CC(=O)N(CC3CC3)C2)C1.
What is the InChIKey of (3S)-N-(5-bromo-2-pyridinyl)-1-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide?
The InChIKey is AQUHYTGJKIJGKK-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H25BrN4O3/c21-16-5-6-17(22-9-16)23-19(27)14-2-1-7-24(11-14)20(28)15-8-18(26)25(12-15)10-13-3-4-13/h5-6,9,13-15H,1-4,7-8,10-12H2,(H,22,23,27)/t14-,15-/m0/s1.
What are the key properties of (3S)-N-(5-bromo-2-pyridinyl)-1-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide?
(3S)-N-(5-bromo-2-pyridinyl)-1-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide has a molecular weight of 449.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-bromo-2-pyridinyl)-1-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 95345085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).