methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C29H29Cl2N5O5S — CID 123149860

IUPACmethyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)nc2[nH]ccc2c1N[C@H]1CCCCN1C(=O)CNc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H29Cl2N5O5S/c1-17-6-8-21(9-7-17)42(39,40)28-25(29(38)41-2)26(22-10-11-32-27(22)35-28)34-23-5-3-4-12-36(23)24(37)16-33-20-14-18(30)13-19(31)15-20/h6-11,13-15,23,33H,3-5,12,16H2,1-2H3,(H2,32,34,35)/t23-/m1/s1
InChIKeyUGKCNMQSPLIZBP-HSZRJFAPSA-N
MW630.55 g/mol
LogP5.66
Rot. Bonds8

About methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 123149860) has the molecular formula C29H29Cl2N5O5S and a molecular weight of 630.55 g/mol. Its IUPAC name is methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID123149860
Molecular FormulaC29H29Cl2N5O5S
Molecular Weight630.55 g/mol
Exact Mass629.13
IUPAC Namemethyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)nc2[nH]ccc2c1N[C@H]1CCCCN1C(=O)CNc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H29Cl2N5O5S/c1-17-6-8-21(9-7-17)42(39,40)28-25(29(38)41-2)26(22-10-11-32-27(22)35-28)34-23-5-3-4-12-36(23)24(37)16-33-20-14-18(30)13-19(31)15-20/h6-11,13-15,23,33H,3-5,12,16H2,1-2H3,(H2,32,34,35)/t23-/m1/s1
InChIKeyUGKCNMQSPLIZBP-HSZRJFAPSA-N
XLogP5.66
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.55
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Related Compounds

(R)-methyl 4-((1-(2-((3,5-dichlorophenyl)amino)acetyl)piperidin-yl)amino)-1-tosyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67517887
(R)-methyl 4-((1-(2-((3,5-dichlorophenyl)amino)acetyl)piperidin-3-yl)amino)-1-tosyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 69676416
(R)-methyl 4-((1-(2-((3,5-dichlorophenyl)amino)acetyl)piperidin-3-yl)amino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 86706483
methyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 123318055
ethyl 4-(cyclohexylamino)-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 123680679
ethyl 4-chloro-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 123856835
methyl 6-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 123950094
4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 126503485
methyl 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-iodosulfanylpyrrolo[2,3-b]pyridine-5-carboxylate
CID 144374094
4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylic acid;4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 157145238

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 123149860) is methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)nc2[nH]ccc2c1N[C@H]1CCCCN1C(=O)CNc1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is UGKCNMQSPLIZBP-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H29Cl2N5O5S/c1-17-6-8-21(9-7-17)42(39,40)28-25(29(38)41-2)26(22-10-11-32-27(22)35-28)34-23-5-3-4-12-36(23)24(37)16-33-20-14-18(30)13-19(31)15-20/h6-11,13-15,23,33H,3-5,12,16H2,1-2H3,(H2,32,34,35)/t23-/m1/s1.
What are the key properties of methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 630.55 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 123149860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).