N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid

C24H29ClN4O9S — CID 71494498

IUPACN-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCOc1ccc(S(=O)(=O)n2ccc3cc(Cl)cnc32)cc1NC1CCN(C)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C20H23ClN4O3S.C4H6O6/c1-24-8-6-16(7-9-24)23-18-12-17(3-4-19(18)28-2)29(26,27)25-10-5-14-11-15(21)13-22-20(14)25;5-1(3(7)8)2(6)4(9)10/h3-5,10-13,16,23H,6-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyNRRLPYJKTJPQRB-LREBCSMRSA-N
MW585.04 g/mol
LogP1.32
Rot. Bonds8

About N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid

N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 71494498) has the molecular formula C24H29ClN4O9S and a molecular weight of 585.04 g/mol. Its IUPAC name is N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID71494498
Molecular FormulaC24H29ClN4O9S
Molecular Weight585.04 g/mol
Exact Mass584.13
IUPAC NameN-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCOc1ccc(S(=O)(=O)n2ccc3cc(Cl)cnc32)cc1NC1CCN(C)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C20H23ClN4O3S.C4H6O6/c1-24-8-6-16(7-9-24)23-18-12-17(3-4-19(18)28-2)29(26,27)25-10-5-14-11-15(21)13-22-20(14)25;5-1(3(7)8)2(6)4(9)10/h3-5,10-13,16,23H,6-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyNRRLPYJKTJPQRB-LREBCSMRSA-N
XLogP1.32
TPSA191.52 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.04
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid with MolForge

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Related Compounds

N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 51002362
N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride
CID 71451921
N-[3-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 71494181
N-[5-(5-chloro-3-methylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 71494497
(2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-methoxy-5-(5-methoxy-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine
CID 71494646
N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine
CID 71451922
N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71462623
Tert-butyl 4-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyanilino]piperidine-1-carboxylate
CID 71493388
N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 71494353

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 71494498) is N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid is COc1ccc(S(=O)(=O)n2ccc3cc(Cl)cnc32)cc1NC1CCN(C)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is NRRLPYJKTJPQRB-LREBCSMRSA-N. The full InChI is InChI=1S/C20H23ClN4O3S.C4H6O6/c1-24-8-6-16(7-9-24)23-18-12-17(3-4-19(18)28-2)29(26,27)25-10-5-14-11-15(21)13-22-20(14)25;5-1(3(7)8)2(6)4(9)10/h3-5,10-13,16,23H,6-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 585.04 g/mol, XLogP of 1.32, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 71494498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).