propan-2-yl 5-chloro-3-[[6-[2-(6-methyl-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C25H25ClN4O2 — CID 161192169

IUPACpropan-2-yl 5-chloro-3-[[6-[2-(6-methyl-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1ccc(CCc2ccc(Cc3cn(C(=O)OC(C)C)c4ncc(Cl)cc34)cn2)cn1
InChIInChI=1S/C25H25ClN4O2/c1-16(2)32-25(31)30-15-20(23-11-21(26)14-29-24(23)30)10-19-7-9-22(28-13-19)8-6-18-5-4-17(3)27-12-18/h4-5,7,9,11-16H,6,8,10H2,1-3H3
InChIKeyUYNBYDOLSOSWOG-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.56
Rot. Bonds6

About propan-2-yl 5-chloro-3-[[6-[2-(6-methyl-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate

propan-2-yl 5-chloro-3-[[6-[2-(6-methyl-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 161192169) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is propan-2-yl 5-chloro-3-[[6-[2-(6-methyl-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-chloro-3-[[6-[2-(6-methyl-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID161192169
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Namepropan-2-yl 5-chloro-3-[[6-[2-(6-methyl-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1ccc(CCc2ccc(Cc3cn(C(=O)OC(C)C)c4ncc(Cl)cc34)cn2)cn1
InChIInChI=1S/C25H25ClN4O2/c1-16(2)32-25(31)30-15-20(23-11-21(26)14-29-24(23)30)10-19-7-9-22(28-13-19)8-6-18-5-4-17(3)27-12-18/h4-5,7,9,11-16H,6,8,10H2,1-3H3
InChIKeyUYNBYDOLSOSWOG-UHFFFAOYSA-N
XLogP5.56
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

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CID 90299606
N-[7-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]-2-methoxyacetamide
CID 90656306
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4-[[2-(4-Chlorophenyl)-3H-imidazo[4,5-b]pyridin-3-yl]acetyl]-1-piperazinecarboxylic acid ethyl ester
CID 14390372
Methyl 4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67507994
Methyl 4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67508087
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Ethyl 4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67508981
5-Chloro-6-[2-(1-methyl-4-piperidinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinamine
CID 86292825
5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 86292827
methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 86293961
1-{4-[({5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-yl}amino)methyl]piperidin-1-yl}ethanone
CID 90412173

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-chloro-3-[[6-[2-(6-methyl-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of propan-2-yl 5-chloro-3-[[6-[2-(6-methyl-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 161192169) is propan-2-yl 5-chloro-3-[[6-[2-(6-methyl-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for propan-2-yl 5-chloro-3-[[6-[2-(6-methyl-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for propan-2-yl 5-chloro-3-[[6-[2-(6-methyl-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate is Cc1ccc(CCc2ccc(Cc3cn(C(=O)OC(C)C)c4ncc(Cl)cc34)cn2)cn1.
What is the InChIKey of propan-2-yl 5-chloro-3-[[6-[2-(6-methyl-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is UYNBYDOLSOSWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-16(2)32-25(31)30-15-20(23-11-21(26)14-29-24(23)30)10-19-7-9-22(28-13-19)8-6-18-5-4-17(3)27-12-18/h4-5,7,9,11-16H,6,8,10H2,1-3H3.
What are the key properties of propan-2-yl 5-chloro-3-[[6-[2-(6-methyl-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
propan-2-yl 5-chloro-3-[[6-[2-(6-methyl-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 448.95 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-chloro-3-[[6-[2-(6-methyl-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 161192169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).