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

C21H22Cl3N5O — CID 118879026

IUPAC(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-cyclopropyloxyphenyl)methyl]piperidin-3-amine
SMILESClc1cc(Cl)c(OC2CC2)c(CN[C@H]2CCCN(c3nc4nc(Cl)ccc4[nH]3)C2)c1
InChIInChI=1S/C21H22Cl3N5O/c22-13-8-12(19(16(23)9-13)30-15-3-4-15)10-25-14-2-1-7-29(11-14)21-26-17-5-6-18(24)27-20(17)28-21/h5-6,8-9,14-15,25H,1-4,7,10-11H2,(H,26,27,28)/t14-/m0/s1
InChIKeyUZKMOJPPQTYWOM-AWEZNQCLSA-N
MW466.80 g/mol
LogP5.22
Rot. Bonds6

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

(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-cyclopropyloxyphenyl)methyl]piperidin-3-amine (PubChem CID 118879026) 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-cyclopropyloxyphenyl)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-cyclopropyloxyphenyl)methyl]piperidin-3-amine
PubChem CID118879026
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-cyclopropyloxyphenyl)methyl]piperidin-3-amine
SMILESClc1cc(Cl)c(OC2CC2)c(CN[C@H]2CCCN(c3nc4nc(Cl)ccc4[nH]3)C2)c1
InChIInChI=1S/C21H22Cl3N5O/c22-13-8-12(19(16(23)9-13)30-15-3-4-15)10-25-14-2-1-7-29(11-14)21-26-17-5-6-18(24)27-20(17)28-21/h5-6,8-9,14-15,25H,1-4,7,10-11H2,(H,26,27,28)/t14-/m0/s1
InChIKeyUZKMOJPPQTYWOM-AWEZNQCLSA-N
XLogP5.22
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.80
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-cyclopropyloxyphenyl)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-cyclopropyloxyphenyl)methyl]piperidin-3-amine (CID 118879026) is (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-cyclopropyloxyphenyl)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-cyclopropyloxyphenyl)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-cyclopropyloxyphenyl)methyl]piperidin-3-amine is Clc1cc(Cl)c(OC2CC2)c(CN[C@H]2CCCN(c3nc4nc(Cl)ccc4[nH]3)C2)c1.
What is the InChIKey of (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-cyclopropyloxyphenyl)methyl]piperidin-3-amine?
The InChIKey is UZKMOJPPQTYWOM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22Cl3N5O/c22-13-8-12(19(16(23)9-13)30-15-3-4-15)10-25-14-2-1-7-29(11-14)21-26-17-5-6-18(24)27-20(17)28-21/h5-6,8-9,14-15,25H,1-4,7,10-11H2,(H,26,27,28)/t14-/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-cyclopropyloxyphenyl)methyl]piperidin-3-amine?
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-cyclopropyloxyphenyl)methyl]piperidin-3-amine has a molecular weight of 466.80 g/mol, XLogP of 5.22, 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-cyclopropyloxyphenyl)methyl]piperidin-3-amine is sourced from PubChem (CID 118879026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).