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

C22H24Cl3N5O — CID 118878856

IUPAC(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[[3,5-dichloro-2-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-amine
SMILESClc1cc(Cl)c(OCC2CC2)c(CN[C@H]2CCCN(c3nc4nc(Cl)ccc4[nH]3)C2)c1
InChIInChI=1S/C22H24Cl3N5O/c23-15-8-14(20(17(24)9-15)31-12-13-3-4-13)10-26-16-2-1-7-30(11-16)22-27-18-5-6-19(25)28-21(18)29-22/h5-6,8-9,13,16,26H,1-4,7,10-12H2,(H,27,28,29)/t16-/m0/s1
InChIKeyHBTJQTREKCYSCQ-INIZCTEOSA-N
MW480.83 g/mol
LogP5.47
Rot. Bonds7

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

(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[[3,5-dichloro-2-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-amine (PubChem CID 118878856) has the molecular formula C22H24Cl3N5O and a molecular weight of 480.83 g/mol. Its IUPAC name is (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[[3,5-dichloro-2-(cyclopropylmethoxy)phenyl]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-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-amine
PubChem CID118878856
Molecular FormulaC22H24Cl3N5O
Molecular Weight480.83 g/mol
Exact Mass479.10
IUPAC Name(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[[3,5-dichloro-2-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-amine
SMILESClc1cc(Cl)c(OCC2CC2)c(CN[C@H]2CCCN(c3nc4nc(Cl)ccc4[nH]3)C2)c1
InChIInChI=1S/C22H24Cl3N5O/c23-15-8-14(20(17(24)9-15)31-12-13-3-4-13)10-26-16-2-1-7-30(11-16)22-27-18-5-6-19(25)28-21(18)29-22/h5-6,8-9,13,16,26H,1-4,7,10-12H2,(H,27,28,29)/t16-/m0/s1
InChIKeyHBTJQTREKCYSCQ-INIZCTEOSA-N
XLogP5.47
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.83
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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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-(cyclopropylmethoxy)phenyl]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-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-amine (CID 118878856) is (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[[3,5-dichloro-2-(cyclopropylmethoxy)phenyl]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-(cyclopropylmethoxy)phenyl]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-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-amine is Clc1cc(Cl)c(OCC2CC2)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-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-amine?
The InChIKey is HBTJQTREKCYSCQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24Cl3N5O/c23-15-8-14(20(17(24)9-15)31-12-13-3-4-13)10-26-16-2-1-7-30(11-16)22-27-18-5-6-19(25)28-21(18)29-22/h5-6,8-9,13,16,26H,1-4,7,10-12H2,(H,27,28,29)/t16-/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-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-amine?
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[[3,5-dichloro-2-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-amine has a molecular weight of 480.83 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-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-amine is sourced from PubChem (CID 118878856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).