(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]piperidin-3-amine

C20H22Br2ClN5O — CID 118896183

IUPAC(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]piperidin-3-amine
SMILESCCOc1c(Br)cc(Br)cc1CN[C@H]1CCCN(c2nc3nc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C20H22Br2ClN5O/c1-2-29-18-12(8-13(21)9-15(18)22)10-24-14-4-3-7-28(11-14)20-25-16-5-6-17(23)26-19(16)27-20/h5-6,8-9,14,24H,2-4,7,10-11H2,1H3,(H,25,26,27)/t14-/m0/s1
InChIKeyYROPMDXDSAFDFT-AWEZNQCLSA-N
MW543.69 g/mol
LogP5.29
Rot. Bonds6

About (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]piperidin-3-amine

(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]piperidin-3-amine (PubChem CID 118896183) has the molecular formula C20H22Br2ClN5O and a molecular weight of 543.69 g/mol. Its IUPAC name is (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]piperidin-3-amine
PubChem CID118896183
Molecular FormulaC20H22Br2ClN5O
Molecular Weight543.69 g/mol
Exact Mass540.99
IUPAC Name(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]piperidin-3-amine
SMILESCCOc1c(Br)cc(Br)cc1CN[C@H]1CCCN(c2nc3nc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C20H22Br2ClN5O/c1-2-29-18-12(8-13(21)9-15(18)22)10-24-14-4-3-7-28(11-14)20-25-16-5-6-17(23)26-19(16)27-20/h5-6,8-9,14,24H,2-4,7,10-11H2,1H3,(H,25,26,27)/t14-/m0/s1
InChIKeyYROPMDXDSAFDFT-AWEZNQCLSA-N
XLogP5.29
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]piperidin-3-amine?
The IUPAC name of (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]piperidin-3-amine (CID 118896183) is (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]piperidin-3-amine.
What is the SMILES notation for (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]piperidin-3-amine?
The canonical SMILES for (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]piperidin-3-amine is CCOc1c(Br)cc(Br)cc1CN[C@H]1CCCN(c2nc3nc(Cl)ccc3[nH]2)C1.
What is the InChIKey of (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]piperidin-3-amine?
The InChIKey is YROPMDXDSAFDFT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22Br2ClN5O/c1-2-29-18-12(8-13(21)9-15(18)22)10-24-14-4-3-7-28(11-14)20-25-16-5-6-17(23)26-19(16)27-20/h5-6,8-9,14,24H,2-4,7,10-11H2,1H3,(H,25,26,27)/t14-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]piperidin-3-amine?
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]piperidin-3-amine has a molecular weight of 543.69 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]piperidin-3-amine is sourced from PubChem (CID 118896183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).