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

C24H22F2N6O2 — CID 134322364

IUPAC(2S,3S)-3-[[5-cyano-4-cyclopropyl-3-fluoro-6-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1c(-c2c[nH]c3ncc(F)nc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c(F)c1C1CC1
InChIInChI=1S/C24H22F2N6O2/c25-15-9-29-23-21(30-15)14(8-28-23)20-13(7-27)16(10-1-2-10)18(26)22(32-20)31-19-12-5-3-11(4-6-12)17(19)24(33)34/h8-12,17,19H,1-6H2,(H,28,29)(H,31,32)(H,33,34)/t11?,12?,17-,19-/m0/s1
InChIKeyJVXRHQYGJWYNNC-SIPDWRMBSA-N
MW464.48 g/mol
LogP4.35
Rot. Bonds5

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

(2S,3S)-3-[[5-cyano-4-cyclopropyl-3-fluoro-6-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134322364) has the molecular formula C24H22F2N6O2 and a molecular weight of 464.48 g/mol. Its IUPAC name is (2S,3S)-3-[[5-cyano-4-cyclopropyl-3-fluoro-6-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[5-cyano-4-cyclopropyl-3-fluoro-6-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID134322364
Molecular FormulaC24H22F2N6O2
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name(2S,3S)-3-[[5-cyano-4-cyclopropyl-3-fluoro-6-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1c(-c2c[nH]c3ncc(F)nc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c(F)c1C1CC1
InChIInChI=1S/C24H22F2N6O2/c25-15-9-29-23-21(30-15)14(8-28-23)20-13(7-27)16(10-1-2-10)18(26)22(32-20)31-19-12-5-3-11(4-6-12)17(19)24(33)34/h8-12,17,19H,1-6H2,(H,28,29)(H,31,32)(H,33,34)/t11?,12?,17-,19-/m0/s1
InChIKeyJVXRHQYGJWYNNC-SIPDWRMBSA-N
XLogP4.35
TPSA127.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-3-[[5-cyano-4-cyclopropyl-3-fluoro-6-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-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-4-cyclopropyl-3-fluoro-6-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[5-cyano-4-cyclopropyl-3-fluoro-6-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134322364) is (2S,3S)-3-[[5-cyano-4-cyclopropyl-3-fluoro-6-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[5-cyano-4-cyclopropyl-3-fluoro-6-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[5-cyano-4-cyclopropyl-3-fluoro-6-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1c(-c2c[nH]c3ncc(F)nc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c(F)c1C1CC1.
What is the InChIKey of (2S,3S)-3-[[5-cyano-4-cyclopropyl-3-fluoro-6-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is JVXRHQYGJWYNNC-SIPDWRMBSA-N. The full InChI is InChI=1S/C24H22F2N6O2/c25-15-9-29-23-21(30-15)14(8-28-23)20-13(7-27)16(10-1-2-10)18(26)22(32-20)31-19-12-5-3-11(4-6-12)17(19)24(33)34/h8-12,17,19H,1-6H2,(H,28,29)(H,31,32)(H,33,34)/t11?,12?,17-,19-/m0/s1.
What are the key properties of (2S,3S)-3-[[5-cyano-4-cyclopropyl-3-fluoro-6-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[5-cyano-4-cyclopropyl-3-fluoro-6-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 464.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[5-cyano-4-cyclopropyl-3-fluoro-6-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134322364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).