3-[[5-cyano-3-fluoro-4-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C22H21FN6O2 — CID 134322409

IUPAC3-[[5-cyano-3-fluoro-4-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1c(F)c(NC2C3CCC(CC3)C2C(=O)O)nc(-c2c[nH]c3ncncc23)c1C#N
InChIInChI=1S/C22H21FN6O2/c1-10-13(6-24)19(14-8-26-20-15(14)7-25-9-27-20)29-21(17(10)23)28-18-12-4-2-11(3-5-12)16(18)22(30)31/h7-9,11-12,16,18H,2-5H2,1H3,(H,28,29)(H,30,31)(H,25,26,27)
InChIKeyVZJBFNIIZUPBGP-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.64
Rot. Bonds4

About 3-[[5-cyano-3-fluoro-4-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[5-cyano-3-fluoro-4-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134322409) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 3-[[5-cyano-3-fluoro-4-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-cyano-3-fluoro-4-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID134322409
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name3-[[5-cyano-3-fluoro-4-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1c(F)c(NC2C3CCC(CC3)C2C(=O)O)nc(-c2c[nH]c3ncncc23)c1C#N
InChIInChI=1S/C22H21FN6O2/c1-10-13(6-24)19(14-8-26-20-15(14)7-25-9-27-20)29-21(17(10)23)28-18-12-4-2-11(3-5-12)16(18)22(30)31/h7-9,11-12,16,18H,2-5H2,1H3,(H,28,29)(H,30,31)(H,25,26,27)
InChIKeyVZJBFNIIZUPBGP-UHFFFAOYSA-N
XLogP3.64
TPSA127.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[5-cyano-3-fluoro-4-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-3-fluoro-4-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[5-cyano-3-fluoro-4-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134322409) is 3-[[5-cyano-3-fluoro-4-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[5-cyano-3-fluoro-4-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[5-cyano-3-fluoro-4-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1c(F)c(NC2C3CCC(CC3)C2C(=O)O)nc(-c2c[nH]c3ncncc23)c1C#N.
What is the InChIKey of 3-[[5-cyano-3-fluoro-4-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is VZJBFNIIZUPBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-10-13(6-24)19(14-8-26-20-15(14)7-25-9-27-20)29-21(17(10)23)28-18-12-4-2-11(3-5-12)16(18)22(30)31/h7-9,11-12,16,18H,2-5H2,1H3,(H,28,29)(H,30,31)(H,25,26,27).
What are the key properties of 3-[[5-cyano-3-fluoro-4-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[5-cyano-3-fluoro-4-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 420.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-3-fluoro-4-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134322409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).