(4aS,7aS)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C14H23FN4 — CID 138054209

IUPAC(4aS,7aS)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCN1C[C@@H]2CCCN(Cc3cnn(CCF)c3)[C@@H]2C1
InChIInChI=1S/C14H23FN4/c1-17-10-13-3-2-5-18(14(13)11-17)8-12-7-16-19(9-12)6-4-15/h7,9,13-14H,2-6,8,10-11H2,1H3/t13-,14+/m0/s1
InChIKeyAWPQRKYNFLRDPU-UONOGXRCSA-N
MW266.36 g/mol
LogP1.38
Rot. Bonds4

About (4aS,7aS)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

(4aS,7aS)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 138054209) has the molecular formula C14H23FN4 and a molecular weight of 266.36 g/mol. Its IUPAC name is (4aS,7aS)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID138054209
Molecular FormulaC14H23FN4
Molecular Weight266.36 g/mol
Exact Mass266.19
IUPAC Name(4aS,7aS)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCN1C[C@@H]2CCCN(Cc3cnn(CCF)c3)[C@@H]2C1
InChIInChI=1S/C14H23FN4/c1-17-10-13-3-2-5-18(14(13)11-17)8-12-7-16-19(9-12)6-4-15/h7,9,13-14H,2-6,8,10-11H2,1H3/t13-,14+/m0/s1
InChIKeyAWPQRKYNFLRDPU-UONOGXRCSA-N
XLogP1.38
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7aS)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 138054209) is (4aS,7aS)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is CN1C[C@@H]2CCCN(Cc3cnn(CCF)c3)[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is AWPQRKYNFLRDPU-UONOGXRCSA-N. The full InChI is InChI=1S/C14H23FN4/c1-17-10-13-3-2-5-18(14(13)11-17)8-12-7-16-19(9-12)6-4-15/h7,9,13-14H,2-6,8,10-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of (4aS,7aS)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4aS,7aS)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 266.36 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 138054209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).