methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate

C22H21ClF2N4O2 — CID 57388619

IUPACmethyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F
InChIInChI=1S/C22H21ClF2N4O2/c1-31-22(30)17-10-2-4-11(5-3-10)18(17)28-21-16(25)7-15(24)19(29-21)14-9-27-20-13(14)6-12(23)8-26-20/h6-11,17-18H,2-5H2,1H3,(H,26,27)(H,28,29)/t10?,11?,17-,18-/m0/s1
InChIKeyKPQMLBKQHSBRKW-CERTXYRMSA-N
MW446.89 g/mol
LogP4.95
Rot. Bonds4

About methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 57388619) has the molecular formula C22H21ClF2N4O2 and a molecular weight of 446.89 g/mol. Its IUPAC name is methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID57388619
Molecular FormulaC22H21ClF2N4O2
Molecular Weight446.89 g/mol
Exact Mass446.13
IUPAC Namemethyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F
InChIInChI=1S/C22H21ClF2N4O2/c1-31-22(30)17-10-2-4-11(5-3-10)18(17)28-21-16(25)7-15(24)19(29-21)14-9-27-20-13(14)6-12(23)8-26-20/h6-11,17-18H,2-5H2,1H3,(H,26,27)(H,28,29)/t10?,11?,17-,18-/m0/s1
InChIKeyKPQMLBKQHSBRKW-CERTXYRMSA-N
XLogP4.95
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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(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
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CID 68007079
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CID 68007420
trans-(1S,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxamide
CID 68101761
(1R,2S,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 90161819
(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
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(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
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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 57388619) is methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F.
What is the InChIKey of methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is KPQMLBKQHSBRKW-CERTXYRMSA-N. The full InChI is InChI=1S/C22H21ClF2N4O2/c1-31-22(30)17-10-2-4-11(5-3-10)18(17)28-21-16(25)7-15(24)19(29-21)14-9-27-20-13(14)6-12(23)8-26-20/h6-11,17-18H,2-5H2,1H3,(H,26,27)(H,28,29)/t10?,11?,17-,18-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 446.89 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 57388619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).