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

C25H21FN6O3 — CID 134322365

IUPAC(2S,3S)-3-[[5-cyano-3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1c(-c2c[nH]c3ncncc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c(F)c1-c1ccco1
InChIInChI=1S/C25H21FN6O3/c26-20-19(17-2-1-7-35-17)14(8-27)22(15-10-29-23-16(15)9-28-11-30-23)32-24(20)31-21-13-5-3-12(4-6-13)18(21)25(33)34/h1-2,7,9-13,18,21H,3-6H2,(H,31,32)(H,33,34)(H,28,29,30)/t12?,13?,18-,21-/m0/s1
InChIKeyJHLIJQMPBFMIQW-FKNWREBWSA-N
MW472.48 g/mol
LogP4.59
Rot. Bonds5

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

(2S,3S)-3-[[5-cyano-3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134322365) has the molecular formula C25H21FN6O3 and a molecular weight of 472.48 g/mol. Its IUPAC name is (2S,3S)-3-[[5-cyano-3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[5-cyano-3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID134322365
Molecular FormulaC25H21FN6O3
Molecular Weight472.48 g/mol
Exact Mass472.17
IUPAC Name(2S,3S)-3-[[5-cyano-3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1c(-c2c[nH]c3ncncc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c(F)c1-c1ccco1
InChIInChI=1S/C25H21FN6O3/c26-20-19(17-2-1-7-35-17)14(8-27)22(15-10-29-23-16(15)9-28-11-30-23)32-24(20)31-21-13-5-3-12(4-6-13)18(21)25(33)34/h1-2,7,9-13,18,21H,3-6H2,(H,31,32)(H,33,34)(H,28,29,30)/t12?,13?,18-,21-/m0/s1
InChIKeyJHLIJQMPBFMIQW-FKNWREBWSA-N
XLogP4.59
TPSA140.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-[[5-cyano-3-fluoro-4-(furan-2-yl)-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 (2S,3S)-3-[[5-cyano-3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[5-cyano-3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134322365) is (2S,3S)-3-[[5-cyano-3-fluoro-4-(furan-2-yl)-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 (2S,3S)-3-[[5-cyano-3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[5-cyano-3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1c(-c2c[nH]c3ncncc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c(F)c1-c1ccco1.
What is the InChIKey of (2S,3S)-3-[[5-cyano-3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is JHLIJQMPBFMIQW-FKNWREBWSA-N. The full InChI is InChI=1S/C25H21FN6O3/c26-20-19(17-2-1-7-35-17)14(8-27)22(15-10-29-23-16(15)9-28-11-30-23)32-24(20)31-21-13-5-3-12(4-6-13)18(21)25(33)34/h1-2,7,9-13,18,21H,3-6H2,(H,31,32)(H,33,34)(H,28,29,30)/t12?,13?,18-,21-/m0/s1.
What are the key properties of (2S,3S)-3-[[5-cyano-3-fluoro-4-(furan-2-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[5-cyano-3-fluoro-4-(furan-2-yl)-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 472.48 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[5-cyano-3-fluoro-4-(furan-2-yl)-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 134322365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).