N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]hexanamide;hydrochloride

C18H27Cl2N5O — CID 174629242

IUPACN-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]hexanamide;hydrochloride
SMILESCCCCCC(=O)Nc1c[nH]c2ncc(Cl)c(N3CCC[C@@H](N)C3)c12.Cl
InChIInChI=1S/C18H26ClN5O.ClH/c1-2-3-4-7-15(25)23-14-10-22-18-16(14)17(13(19)9-21-18)24-8-5-6-12(20)11-24;/h9-10,12H,2-8,11,20H2,1H3,(H,21,22)(H,23,25);1H/t12-;/m1./s1
InChIKeyBWDVBEQGVDXBCX-UTONKHPSSA-N
MW400.35 g/mol
LogP4.08
Rot. Bonds6

About N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]hexanamide;hydrochloride

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]hexanamide;hydrochloride (PubChem CID 174629242) has the molecular formula C18H27Cl2N5O and a molecular weight of 400.35 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]hexanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]hexanamide;hydrochloride
PubChem CID174629242
Molecular FormulaC18H27Cl2N5O
Molecular Weight400.35 g/mol
Exact Mass399.16
IUPAC NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]hexanamide;hydrochloride
SMILESCCCCCC(=O)Nc1c[nH]c2ncc(Cl)c(N3CCC[C@@H](N)C3)c12.Cl
InChIInChI=1S/C18H26ClN5O.ClH/c1-2-3-4-7-15(25)23-14-10-22-18-16(14)17(13(19)9-21-18)24-8-5-6-12(20)11-24;/h9-10,12H,2-8,11,20H2,1H3,(H,21,22)(H,23,25);1H/t12-;/m1./s1
InChIKeyBWDVBEQGVDXBCX-UTONKHPSSA-N
XLogP4.08
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoropropanamide;hydrochloride
CID 67045283
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride
CID 67045440
N-[4-(3-aminopiperidin-1-yl)-5-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]propanamide
CID 67045613
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide
CID 58195503
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylacetamide;hydrochloride
CID 67045974
N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide
CID 71257264
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyclopropylacetamide
CID 58195469
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;dihydrochloride
CID 131749450
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclobutanecarboxamide;hydrochloride
CID 67045502
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid
CID 122506484
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid;hydrate
CID 172744353
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclobutanecarboxamide
CID 44515341

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]hexanamide;hydrochloride?
The IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]hexanamide;hydrochloride (CID 174629242) is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]hexanamide;hydrochloride.
What is the SMILES notation for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]hexanamide;hydrochloride?
The canonical SMILES for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]hexanamide;hydrochloride is CCCCCC(=O)Nc1c[nH]c2ncc(Cl)c(N3CCC[C@@H](N)C3)c12.Cl.
What is the InChIKey of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]hexanamide;hydrochloride?
The InChIKey is BWDVBEQGVDXBCX-UTONKHPSSA-N. The full InChI is InChI=1S/C18H26ClN5O.ClH/c1-2-3-4-7-15(25)23-14-10-22-18-16(14)17(13(19)9-21-18)24-8-5-6-12(20)11-24;/h9-10,12H,2-8,11,20H2,1H3,(H,21,22)(H,23,25);1H/t12-;/m1./s1.
What are the key properties of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]hexanamide;hydrochloride?
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]hexanamide;hydrochloride has a molecular weight of 400.35 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]hexanamide;hydrochloride is sourced from PubChem (CID 174629242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).