methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate

C21H21ClFN5O2 — CID 123814056

IUPACmethyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1cc(-c2c[nH]c3ncc(Cl)nc23)ncc1F
InChIInChI=1S/C21H21ClFN5O2/c1-30-21(29)17-10-2-4-11(5-3-10)18(17)27-15-6-14(24-8-13(15)23)12-7-25-20-19(12)28-16(22)9-26-20/h6-11,17-18H,2-5H2,1H3,(H,24,27)(H,25,26)
InChIKeyYMECAWXPANUSQW-UHFFFAOYSA-N
MW429.88 g/mol
LogP4.20
Rot. Bonds4

About methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 123814056) has the molecular formula C21H21ClFN5O2 and a molecular weight of 429.88 g/mol. Its IUPAC name is methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID123814056
Molecular FormulaC21H21ClFN5O2
Molecular Weight429.88 g/mol
Exact Mass429.14
IUPAC Namemethyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1cc(-c2c[nH]c3ncc(Cl)nc23)ncc1F
InChIInChI=1S/C21H21ClFN5O2/c1-30-21(29)17-10-2-4-11(5-3-10)18(17)27-15-6-14(24-8-13(15)23)12-7-25-20-19(12)28-16(22)9-26-20/h6-11,17-18H,2-5H2,1H3,(H,24,27)(H,25,26)
InChIKeyYMECAWXPANUSQW-UHFFFAOYSA-N
XLogP4.20
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Pimodivir
CID 67286591
(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303748
(2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67285742
(2S,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303771
(2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303870
(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 142462986
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145401914
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145402050
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155280053
US10987354, Example 27
CID 135136682
US10987354, Example 29
CID 135136696
US10987354, Example 63
CID 135136711

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 123814056) is methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1cc(-c2c[nH]c3ncc(Cl)nc23)ncc1F.
What is the InChIKey of methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is YMECAWXPANUSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O2/c1-30-21(29)17-10-2-4-11(5-3-10)18(17)27-15-6-14(24-8-13(15)23)12-7-25-20-19(12)28-16(22)9-26-20/h6-11,17-18H,2-5H2,1H3,(H,24,27)(H,25,26).
What are the key properties of methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 429.88 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 123814056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).