2,4-dichloro-6-[2-[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]ethyl]phenol

C19H19Cl3N4O — CID 158500790

IUPAC2,4-dichloro-6-[2-[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]ethyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CC[C@H]1CCCN(c2nc3nc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C19H19Cl3N4O/c20-13-8-12(17(27)14(21)9-13)4-3-11-2-1-7-26(10-11)19-23-15-5-6-16(22)24-18(15)25-19/h5-6,8-9,11,27H,1-4,7,10H2,(H,23,24,25)/t11-/m1/s1
InChIKeyHJWDMUFJJYAPMF-LLVKDONJSA-N
MW425.75 g/mol
LogP5.47
Rot. Bonds4

About 2,4-dichloro-6-[2-[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]ethyl]phenol

2,4-dichloro-6-[2-[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]ethyl]phenol (PubChem CID 158500790) has the molecular formula C19H19Cl3N4O and a molecular weight of 425.75 g/mol. Its IUPAC name is 2,4-dichloro-6-[2-[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]ethyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[2-[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]ethyl]phenol
PubChem CID158500790
Molecular FormulaC19H19Cl3N4O
Molecular Weight425.75 g/mol
Exact Mass424.06
IUPAC Name2,4-dichloro-6-[2-[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]ethyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CC[C@H]1CCCN(c2nc3nc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C19H19Cl3N4O/c20-13-8-12(17(27)14(21)9-13)4-3-11-2-1-7-26(10-11)19-23-15-5-6-16(22)24-18(15)25-19/h5-6,8-9,11,27H,1-4,7,10H2,(H,23,24,25)/t11-/m1/s1
InChIKeyHJWDMUFJJYAPMF-LLVKDONJSA-N
XLogP5.47
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.75
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,4-dichloro-6-[2-[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]ethyl]phenol?
The IUPAC name of 2,4-dichloro-6-[2-[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]ethyl]phenol (CID 158500790) is 2,4-dichloro-6-[2-[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]ethyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[2-[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]ethyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[2-[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]ethyl]phenol is Oc1c(Cl)cc(Cl)cc1CC[C@H]1CCCN(c2nc3nc(Cl)ccc3[nH]2)C1.
What is the InChIKey of 2,4-dichloro-6-[2-[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]ethyl]phenol?
The InChIKey is HJWDMUFJJYAPMF-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19Cl3N4O/c20-13-8-12(17(27)14(21)9-13)4-3-11-2-1-7-26(10-11)19-23-15-5-6-16(22)24-18(15)25-19/h5-6,8-9,11,27H,1-4,7,10H2,(H,23,24,25)/t11-/m1/s1.
What are the key properties of 2,4-dichloro-6-[2-[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]ethyl]phenol?
2,4-dichloro-6-[2-[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]ethyl]phenol has a molecular weight of 425.75 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[2-[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]ethyl]phenol is sourced from PubChem (CID 158500790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).