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

C19H20Br2ClN5O — CID 118878880

IUPAC(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]piperidin-3-amine
SMILESCOc1c(Br)cc(Br)cc1CN[C@H]1CCCN(c2nc3nc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C19H20Br2ClN5O/c1-28-17-11(7-12(20)8-14(17)21)9-23-13-3-2-6-27(10-13)19-24-15-4-5-16(22)25-18(15)26-19/h4-5,7-8,13,23H,2-3,6,9-10H2,1H3,(H,24,25,26)/t13-/m0/s1
InChIKeyHUZSYICUCQGIKU-ZDUSSCGKSA-N
MW529.66 g/mol
LogP4.90
Rot. Bonds5

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

(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]piperidin-3-amine (PubChem CID 118878880) has the molecular formula C19H20Br2ClN5O and a molecular weight of 529.66 g/mol. Its IUPAC name is (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)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-methoxyphenyl)methyl]piperidin-3-amine
PubChem CID118878880
Molecular FormulaC19H20Br2ClN5O
Molecular Weight529.66 g/mol
Exact Mass526.97
IUPAC Name(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]piperidin-3-amine
SMILESCOc1c(Br)cc(Br)cc1CN[C@H]1CCCN(c2nc3nc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C19H20Br2ClN5O/c1-28-17-11(7-12(20)8-14(17)21)9-23-13-3-2-6-27(10-13)19-24-15-4-5-16(22)25-18(15)26-19/h4-5,7-8,13,23H,2-3,6,9-10H2,1H3,(H,24,25,26)/t13-/m0/s1
InChIKeyHUZSYICUCQGIKU-ZDUSSCGKSA-N
XLogP4.90
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 54.90
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-methoxyphenyl)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-methoxyphenyl)methyl]piperidin-3-amine (CID 118878880) is (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]piperidin-3-amine is COc1c(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-methoxyphenyl)methyl]piperidin-3-amine?
The InChIKey is HUZSYICUCQGIKU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20Br2ClN5O/c1-28-17-11(7-12(20)8-14(17)21)9-23-13-3-2-6-27(10-13)19-24-15-4-5-16(22)25-18(15)26-19/h4-5,7-8,13,23H,2-3,6,9-10H2,1H3,(H,24,25,26)/t13-/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-methoxyphenyl)methyl]piperidin-3-amine?
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]piperidin-3-amine has a molecular weight of 529.66 g/mol, XLogP of 4.90, 5 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-methoxyphenyl)methyl]piperidin-3-amine is sourced from PubChem (CID 118878880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).