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

C21H24Cl3N5O — CID 118879018

IUPAC(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-propoxyphenyl)methyl]piperidin-3-amine
SMILESCCCOc1c(Cl)cc(Cl)cc1CN[C@H]1CCCN(c2nc3nc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C21H24Cl3N5O/c1-2-8-30-19-13(9-14(22)10-16(19)23)11-25-15-4-3-7-29(12-15)21-26-17-5-6-18(24)27-20(17)28-21/h5-6,9-10,15,25H,2-4,7-8,11-12H2,1H3,(H,26,27,28)/t15-/m0/s1
InChIKeyLJRHXONYQYNUGN-HNNXBMFYSA-N
MW468.82 g/mol
LogP5.47
Rot. Bonds7

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

(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-propoxyphenyl)methyl]piperidin-3-amine (PubChem CID 118879018) has the molecular formula C21H24Cl3N5O and a molecular weight of 468.82 g/mol. Its IUPAC name is (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-propoxyphenyl)methyl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-propoxyphenyl)methyl]piperidin-3-amine
PubChem CID118879018
Molecular FormulaC21H24Cl3N5O
Molecular Weight468.82 g/mol
Exact Mass467.10
IUPAC Name(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-propoxyphenyl)methyl]piperidin-3-amine
SMILESCCCOc1c(Cl)cc(Cl)cc1CN[C@H]1CCCN(c2nc3nc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C21H24Cl3N5O/c1-2-8-30-19-13(9-14(22)10-16(19)23)11-25-15-4-3-7-29(12-15)21-26-17-5-6-18(24)27-20(17)28-21/h5-6,9-10,15,25H,2-4,7-8,11-12H2,1H3,(H,26,27,28)/t15-/m0/s1
InChIKeyLJRHXONYQYNUGN-HNNXBMFYSA-N
XLogP5.47
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.82
LogP ≤ 55.47
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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Related Compounds

5-tert-butyl-2-{3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}-1H-1,3-benzodiazole
CID 11408069
N'-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propane-1,3-diamine
CID 44392810
N'-(1H-benzimidazol-2-yl)-N-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine
CID 44533978
5-chloro-2-[(3S)-3-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine
CID 118878775
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[[3,5-dichloro-2-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-amine
CID 118878856
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]piperidin-3-amine
CID 118878880
(3S)-N-[(3-bromo-5-chloro-2-ethoxyphenyl)methyl]-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-amine
CID 118878957
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-cyclopropyloxyphenyl)methyl]piperidin-3-amine
CID 118879026
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]piperidin-3-amine
CID 118896183
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-3-amine
CID 118896191
2,4-dichloro-6-[[[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]amino]methyl]phenol
CID 118896200
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]piperidin-3-amine
CID 118896203

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-propoxyphenyl)methyl]piperidin-3-amine?
The IUPAC name of (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-propoxyphenyl)methyl]piperidin-3-amine (CID 118879018) is (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-propoxyphenyl)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-dichloro-2-propoxyphenyl)methyl]piperidin-3-amine?
The canonical SMILES for (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-propoxyphenyl)methyl]piperidin-3-amine is CCCOc1c(Cl)cc(Cl)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-dichloro-2-propoxyphenyl)methyl]piperidin-3-amine?
The InChIKey is LJRHXONYQYNUGN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24Cl3N5O/c1-2-8-30-19-13(9-14(22)10-16(19)23)11-25-15-4-3-7-29(12-15)21-26-17-5-6-18(24)27-20(17)28-21/h5-6,9-10,15,25H,2-4,7-8,11-12H2,1H3,(H,26,27,28)/t15-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-propoxyphenyl)methyl]piperidin-3-amine?
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-propoxyphenyl)methyl]piperidin-3-amine has a molecular weight of 468.82 g/mol, XLogP of 5.47, 7 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-dichloro-2-propoxyphenyl)methyl]piperidin-3-amine is sourced from PubChem (CID 118879018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).