(3-aminocyclohexyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone;hydrochloride

C18H26ClN5O3S — CID 119745898

IUPAC(3-aminocyclohexyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.NC1CCCC(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)C1
InChIInChI=1S/C18H25N5O3S.ClH/c19-14-4-1-3-13(11-14)18(24)22-7-9-23(10-8-22)27(25,26)16-12-21-17-15(16)5-2-6-20-17;/h2,5-6,12-14H,1,3-4,7-11,19H2,(H,20,21);1H
InChIKeyMMKRPXIVRCEYKJ-UHFFFAOYSA-N
MW427.96 g/mol
LogP1.34
Rot. Bonds3

About (3-aminocyclohexyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone;hydrochloride

(3-aminocyclohexyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 119745898) has the molecular formula C18H26ClN5O3S and a molecular weight of 427.96 g/mol. Its IUPAC name is (3-aminocyclohexyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminocyclohexyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID119745898
Molecular FormulaC18H26ClN5O3S
Molecular Weight427.96 g/mol
Exact Mass427.14
IUPAC Name(3-aminocyclohexyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.NC1CCCC(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)C1
InChIInChI=1S/C18H25N5O3S.ClH/c19-14-4-1-3-13(11-14)18(24)22-7-9-23(10-8-22)27(25,26)16-12-21-17-15(16)5-2-6-20-17;/h2,5-6,12-14H,1,3-4,7-11,19H2,(H,20,21);1H
InChIKeyMMKRPXIVRCEYKJ-UHFFFAOYSA-N
XLogP1.34
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 120625160
[(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 52508580
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidin-3-amine
CID 61168849
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63030810
3-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 47067815
1-[(4-methylphenyl)methyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55975249
2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidin-4-amine
CID 115312562
[1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol
CID 62370984
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde
CID 63845027
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-ol
CID 55132702
1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]hexan-1-one
CID 51123164
5-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidin-3-amine
CID 79993772

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclohexyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (3-aminocyclohexyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone;hydrochloride (CID 119745898) is (3-aminocyclohexyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (3-aminocyclohexyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (3-aminocyclohexyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone;hydrochloride is Cl.NC1CCCC(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)C1.
What is the InChIKey of (3-aminocyclohexyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is MMKRPXIVRCEYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S.ClH/c19-14-4-1-3-13(11-14)18(24)22-7-9-23(10-8-22)27(25,26)16-12-21-17-15(16)5-2-6-20-17;/h2,5-6,12-14H,1,3-4,7-11,19H2,(H,20,21);1H.
What are the key properties of (3-aminocyclohexyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone;hydrochloride?
(3-aminocyclohexyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 427.96 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119745898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).