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

C22H23Cl2N5O3 — CID 86706483

IUPACmethyl 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C22H23Cl2N5O3/c1-32-22(31)18-10-27-21-17(4-5-25-21)20(18)28-15-3-2-6-29(12-15)19(30)11-26-16-8-13(23)7-14(24)9-16/h4-5,7-10,15,26H,2-3,6,11-12H2,1H3,(H2,25,27,28)/t15-/m1/s1
InChIKeyNHMGLURFEBPOLD-OAHLLOKOSA-N
MW476.36 g/mol
LogP4.17
Rot. Bonds6

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

methyl 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 86706483) has the molecular formula C22H23Cl2N5O3 and a molecular weight of 476.36 g/mol. Its IUPAC name is methyl 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID86706483
Molecular FormulaC22H23Cl2N5O3
Molecular Weight476.36 g/mol
Exact Mass475.12
IUPAC Namemethyl 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C22H23Cl2N5O3/c1-32-22(31)18-10-27-21-17(4-5-25-21)20(18)28-15-3-2-6-29(12-15)19(30)11-26-16-8-13(23)7-14(24)9-16/h4-5,7-10,15,26H,2-3,6,11-12H2,1H3,(H2,25,27,28)/t15-/m1/s1
InChIKeyNHMGLURFEBPOLD-OAHLLOKOSA-N
XLogP4.17
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

Lepzacitinib
CID 138624627
methyl 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 68027131
methyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189155
methyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189167
methyl 5-[(2,6-dichlorobenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89891806
methyl 5-[(2,6-dichlorophenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89899415
US10981906, Example 156
CID 138595485
Ethyl 6-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylate
CID 137653378
US10981906, Example 121
CID 138595339
US10981906, Example 24
CID 138595380
US10981906, Example 126
CID 138595397
US10981906, Example 127
CID 138595422

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 86706483) is methyl 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of methyl 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is NHMGLURFEBPOLD-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23Cl2N5O3/c1-32-22(31)18-10-27-21-17(4-5-25-21)20(18)28-15-3-2-6-29(12-15)19(30)11-26-16-8-13(23)7-14(24)9-16/h4-5,7-10,15,26H,2-3,6,11-12H2,1H3,(H2,25,27,28)/t15-/m1/s1.
What are the key properties of methyl 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 476.36 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 86706483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).