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

C21H22Cl3N5O — CID 118896191

IUPAC(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-3-amine
SMILESC=CCOc1c(Cl)cc(Cl)cc1CN[C@H]1CCCN(c2nc3nc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C21H22Cl3N5O/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/h2,5-6,9-10,15,25H,1,3-4,7-8,11-12H2,(H,26,27,28)/t15-/m0/s1
InChIKeyPHXQJYPUPIMDRO-HNNXBMFYSA-N
MW466.80 g/mol
LogP5.24
Rot. Bonds7

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

(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-3-amine (PubChem CID 118896191) has the molecular formula C21H22Cl3N5O and a molecular weight of 466.80 g/mol. Its IUPAC name is (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)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-prop-2-enoxyphenyl)methyl]piperidin-3-amine
PubChem CID118896191
Molecular FormulaC21H22Cl3N5O
Molecular Weight466.80 g/mol
Exact Mass465.09
IUPAC Name(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-3-amine
SMILESC=CCOc1c(Cl)cc(Cl)cc1CN[C@H]1CCCN(c2nc3nc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C21H22Cl3N5O/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/h2,5-6,9-10,15,25H,1,3-4,7-8,11-12H2,(H,26,27,28)/t15-/m0/s1
InChIKeyPHXQJYPUPIMDRO-HNNXBMFYSA-N
XLogP5.24
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.80
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-dichloro-2-prop-2-enoxyphenyl)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-prop-2-enoxyphenyl)methyl]piperidin-3-amine (CID 118896191) is (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)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-prop-2-enoxyphenyl)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-prop-2-enoxyphenyl)methyl]piperidin-3-amine is C=CCOc1c(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-prop-2-enoxyphenyl)methyl]piperidin-3-amine?
The InChIKey is PHXQJYPUPIMDRO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22Cl3N5O/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/h2,5-6,9-10,15,25H,1,3-4,7-8,11-12H2,(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-prop-2-enoxyphenyl)methyl]piperidin-3-amine?
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-3-amine has a molecular weight of 466.80 g/mol, XLogP of 5.24, 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-prop-2-enoxyphenyl)methyl]piperidin-3-amine is sourced from PubChem (CID 118896191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).