[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate

C19H21BrCl2N2O3 — CID 98433231

IUPAC[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C19H21BrCl2N2O3/c1-10(16(25)24-15-14(22)3-13(21)8-23-15)27-17(26)18-4-11-2-12(5-18)7-19(20,6-11)9-18/h3,8,10-12H,2,4-7,9H2,1H3,(H,23,24,25)/t10-,11-,12-,18?,19?/m0/s1
InChIKeyPFHCAMPYFCRNSJ-RYAYWWNXSA-N
MW476.20 g/mol
LogP4.99
Rot. Bonds4

About [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate (PubChem CID 98433231) has the molecular formula C19H21BrCl2N2O3 and a molecular weight of 476.20 g/mol. Its IUPAC name is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate
PubChem CID98433231
Molecular FormulaC19H21BrCl2N2O3
Molecular Weight476.20 g/mol
Exact Mass474.01
IUPAC Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C19H21BrCl2N2O3/c1-10(16(25)24-15-14(22)3-13(21)8-23-15)27-17(26)18-4-11-2-12(5-18)7-19(20,6-11)9-18/h3,8,10-12H,2,4-7,9H2,1H3,(H,23,24,25)/t10-,11-,12-,18?,19?/m0/s1
InChIKeyPFHCAMPYFCRNSJ-RYAYWWNXSA-N
XLogP4.99
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.20
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 41152286
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate
CID 8519254
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 2094471
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-cyclohexylacetate
CID 4257149
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98301041
[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate
CID 25376912
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065769
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513518
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2103665
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624812
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966457
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 2584593

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate (CID 98433231) is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate is C[C@H](OC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate?
The InChIKey is PFHCAMPYFCRNSJ-RYAYWWNXSA-N. The full InChI is InChI=1S/C19H21BrCl2N2O3/c1-10(16(25)24-15-14(22)3-13(21)8-23-15)27-17(26)18-4-11-2-12(5-18)7-19(20,6-11)9-18/h3,8,10-12H,2,4-7,9H2,1H3,(H,23,24,25)/t10-,11-,12-,18?,19?/m0/s1.
What are the key properties of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate?
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate has a molecular weight of 476.20 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 98433231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).