(3aR,6aS)-3a-fluoro-2-[(1-methylimidazo[4,5-c]pyridin-2-yl)methyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid

C16H19FN4O2 — CID 167751180

IUPAC(3aR,6aS)-3a-fluoro-2-[(1-methylimidazo[4,5-c]pyridin-2-yl)methyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid
SMILESCn1c(CN2C[C@@]3(F)CCC[C@@]3(C(=O)O)C2)nc2cnccc21
InChIInChI=1S/C16H19FN4O2/c1-20-12-3-6-18-7-11(12)19-13(20)8-21-9-15(14(22)23)4-2-5-16(15,17)10-21/h3,6-7H,2,4-5,8-10H2,1H3,(H,22,23)/t15-,16-/m0/s1
InChIKeyKQOTUNDPCQZMQW-HOTGVXAUSA-N
MW318.35 g/mol
LogP1.75
Rot. Bonds3

About (3aR,6aS)-3a-fluoro-2-[(1-methylimidazo[4,5-c]pyridin-2-yl)methyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid

(3aR,6aS)-3a-fluoro-2-[(1-methylimidazo[4,5-c]pyridin-2-yl)methyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid (PubChem CID 167751180) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is (3aR,6aS)-3a-fluoro-2-[(1-methylimidazo[4,5-c]pyridin-2-yl)methyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-3a-fluoro-2-[(1-methylimidazo[4,5-c]pyridin-2-yl)methyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid
PubChem CID167751180
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name(3aR,6aS)-3a-fluoro-2-[(1-methylimidazo[4,5-c]pyridin-2-yl)methyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid
SMILESCn1c(CN2C[C@@]3(F)CCC[C@@]3(C(=O)O)C2)nc2cnccc21
InChIInChI=1S/C16H19FN4O2/c1-20-12-3-6-18-7-11(12)19-13(20)8-21-9-15(14(22)23)4-2-5-16(15,17)10-21/h3,6-7H,2,4-5,8-10H2,1H3,(H,22,23)/t15-,16-/m0/s1
InChIKeyKQOTUNDPCQZMQW-HOTGVXAUSA-N
XLogP1.75
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-3a-fluoro-2-[(1-methylimidazo[4,5-c]pyridin-2-yl)methyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3a-fluoro-2-[(1-methylimidazo[4,5-c]pyridin-2-yl)methyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aR,6aS)-3a-fluoro-2-[(1-methylimidazo[4,5-c]pyridin-2-yl)methyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid (CID 167751180) is (3aR,6aS)-3a-fluoro-2-[(1-methylimidazo[4,5-c]pyridin-2-yl)methyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-3a-fluoro-2-[(1-methylimidazo[4,5-c]pyridin-2-yl)methyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aR,6aS)-3a-fluoro-2-[(1-methylimidazo[4,5-c]pyridin-2-yl)methyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid is Cn1c(CN2C[C@@]3(F)CCC[C@@]3(C(=O)O)C2)nc2cnccc21.
What is the InChIKey of (3aR,6aS)-3a-fluoro-2-[(1-methylimidazo[4,5-c]pyridin-2-yl)methyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid?
The InChIKey is KQOTUNDPCQZMQW-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-20-12-3-6-18-7-11(12)19-13(20)8-21-9-15(14(22)23)4-2-5-16(15,17)10-21/h3,6-7H,2,4-5,8-10H2,1H3,(H,22,23)/t15-,16-/m0/s1.
What are the key properties of (3aR,6aS)-3a-fluoro-2-[(1-methylimidazo[4,5-c]pyridin-2-yl)methyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid?
(3aR,6aS)-3a-fluoro-2-[(1-methylimidazo[4,5-c]pyridin-2-yl)methyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid has a molecular weight of 318.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3a-fluoro-2-[(1-methylimidazo[4,5-c]pyridin-2-yl)methyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 167751180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).