methyl (3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C21H21F2N5O2 — CID 134950447

IUPACmethyl (3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C21H21F2N5O2/c1-30-21(29)16-10-2-4-11(5-3-10)17(16)27-20-15(23)9-26-19(28-20)14-8-25-18-13(14)6-12(22)7-24-18/h6-11,16-17H,2-5H2,1H3,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-/m0/s1
InChIKeyMHNFXNKQJRDUQH-LRGFGTOESA-N
MW413.43 g/mol
LogP3.69
Rot. Bonds4

About methyl (3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl (3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 134950447) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl (3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID134950447
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Namemethyl (3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C21H21F2N5O2/c1-30-21(29)16-10-2-4-11(5-3-10)17(16)27-20-15(23)9-26-19(28-20)14-8-25-18-13(14)6-12(22)7-24-18/h6-11,16-17H,2-5H2,1H3,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-/m0/s1
InChIKeyMHNFXNKQJRDUQH-LRGFGTOESA-N
XLogP3.69
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

Pimodivir
CID 67286591
(2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57385622
(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-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145401976
5-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]-1,2-oxazol-3-one
CID 118728817
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155562598
cis-(1S,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 68007079
(1S,2S)-2-(2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)cyclohexanecarboxylic acid
CID 68007420
cis-(1S,2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 68101827
(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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 134950447) is methyl (3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.
What is the InChIKey of methyl (3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is MHNFXNKQJRDUQH-LRGFGTOESA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-30-21(29)16-10-2-4-11(5-3-10)17(16)27-20-15(23)9-26-19(28-20)14-8-25-18-13(14)6-12(22)7-24-18/h6-11,16-17H,2-5H2,1H3,(H,24,25)(H,26,27,28)/t10?,11?,16?,17-/m0/s1.
What are the key properties of methyl (3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl (3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 134950447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).