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

C25H31ClN4O9S — CID 71494353

IUPACN-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCN(C)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C21H25ClN4O3S.C4H6O6/c1-14-13-26(21-18(14)10-15(22)12-23-21)30(27,28)17-4-5-20(29-3)19(11-17)24-16-6-8-25(2)9-7-16;5-1(3(7)8)2(6)4(9)10/h4-5,10-13,16,24H,6-9H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyHDTHLYQHGMIEKB-LREBCSMRSA-N
MW599.06 g/mol
LogP1.63
Rot. Bonds8

About 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

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 (PubChem CID 71494353) has the molecular formula C25H31ClN4O9S and a molecular weight of 599.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID71494353
Molecular FormulaC25H31ClN4O9S
Molecular Weight599.06 g/mol
Exact Mass598.15
IUPAC NameN-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCN(C)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C21H25ClN4O3S.C4H6O6/c1-14-13-26(21-18(14)10-15(22)12-23-21)30(27,28)17-4-5-20(29-3)19(11-17)24-16-6-8-25(2)9-7-16;5-1(3(7)8)2(6)4(9)10/h4-5,10-13,16,24H,6-9H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyHDTHLYQHGMIEKB-LREBCSMRSA-N
XLogP1.63
TPSA191.52 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.06
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(S(=O)(=O)n2cc(C)c3cc(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-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is HDTHLYQHGMIEKB-LREBCSMRSA-N. The full InChI is InChI=1S/C21H25ClN4O3S.C4H6O6/c1-14-13-26(21-18(14)10-15(22)12-23-21)30(27,28)17-4-5-20(29-3)19(11-17)24-16-6-8-25(2)9-7-16;5-1(3(7)8)2(6)4(9)10/h4-5,10-13,16,24H,6-9H2,1-3H3;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-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
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 has a molecular weight of 599.06 g/mol, XLogP of 1.63, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71494353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).