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

C21H24Cl3N5O — CID 118896328

IUPAC(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-propan-2-yloxyphenyl)methyl]piperidin-3-amine
SMILESCC(C)Oc1c(Cl)cc(Cl)cc1CN[C@H]1CCCN(c2nc3nc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C21H24Cl3N5O/c1-12(2)30-19-13(8-14(22)9-16(19)23)10-25-15-4-3-7-29(11-15)21-26-17-5-6-18(24)27-20(17)28-21/h5-6,8-9,12,15,25H,3-4,7,10-11H2,1-2H3,(H,26,27,28)/t15-/m0/s1
InChIKeyMICLONZVANAQDX-HNNXBMFYSA-N
MW468.82 g/mol
LogP5.46
Rot. Bonds6

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

(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-propan-2-yloxyphenyl)methyl]piperidin-3-amine (PubChem CID 118896328) 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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]piperidin-3-amine
PubChem CID118896328
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-propan-2-yloxyphenyl)methyl]piperidin-3-amine
SMILESCC(C)Oc1c(Cl)cc(Cl)cc1CN[C@H]1CCCN(c2nc3nc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C21H24Cl3N5O/c1-12(2)30-19-13(8-14(22)9-16(19)23)10-25-15-4-3-7-29(11-15)21-26-17-5-6-18(24)27-20(17)28-21/h5-6,8-9,12,15,25H,3-4,7,10-11H2,1-2H3,(H,26,27,28)/t15-/m0/s1
InChIKeyMICLONZVANAQDX-HNNXBMFYSA-N
XLogP5.46
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.82
LogP ≤ 55.46
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-dichloro-2-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]piperidin-3-amine (CID 118896328) is (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]piperidin-3-amine is CC(C)Oc1c(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-propan-2-yloxyphenyl)methyl]piperidin-3-amine?
The InChIKey is MICLONZVANAQDX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24Cl3N5O/c1-12(2)30-19-13(8-14(22)9-16(19)23)10-25-15-4-3-7-29(11-15)21-26-17-5-6-18(24)27-20(17)28-21/h5-6,8-9,12,15,25H,3-4,7,10-11H2,1-2H3,(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-propan-2-yloxyphenyl)methyl]piperidin-3-amine?
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-propan-2-yloxyphenyl)methyl]piperidin-3-amine has a molecular weight of 468.82 g/mol, XLogP of 5.46, 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-dichloro-2-propan-2-yloxyphenyl)methyl]piperidin-3-amine is sourced from PubChem (CID 118896328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).