(3,3-difluoropyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone

C19H22F2N6O — CID 58558137

IUPAC(3,3-difluoropyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
SMILESC[C@@H]1CCN(C(=O)N2CCC(F)(F)C2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H22F2N6O/c1-12-3-6-25(18(28)26-7-4-19(20,21)11-26)10-14(12)17-24-9-13-8-23-16-15(27(13)17)2-5-22-16/h2,5,8-9,12,14,22H,3-4,6-7,10-11H2,1H3/t12-,14+/m1/s1
InChIKeyLQCHCVSTQIALPJ-OCCSQVGLSA-N
MW388.42 g/mol
LogP3.10
Rot. Bonds1

About (3,3-difluoropyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone (PubChem CID 58558137) has the molecular formula C19H22F2N6O and a molecular weight of 388.42 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
PubChem CID58558137
Molecular FormulaC19H22F2N6O
Molecular Weight388.42 g/mol
Exact Mass388.18
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
SMILESC[C@@H]1CCN(C(=O)N2CCC(F)(F)C2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H22F2N6O/c1-12-3-6-25(18(28)26-7-4-19(20,21)11-26)10-14(12)17-24-9-13-8-23-16-15(27(13)17)2-5-22-16/h2,5,8-9,12,14,22H,3-4,6-7,10-11H2,1H3/t12-,14+/m1/s1
InChIKeyLQCHCVSTQIALPJ-OCCSQVGLSA-N
XLogP3.10
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3,3-difluoropyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone (CID 58558137) is (3,3-difluoropyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone is C[C@@H]1CCN(C(=O)N2CCC(F)(F)C2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone?
The InChIKey is LQCHCVSTQIALPJ-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H22F2N6O/c1-12-3-6-25(18(28)26-7-4-19(20,21)11-26)10-14(12)17-24-9-13-8-23-16-15(27(13)17)2-5-22-16/h2,5,8-9,12,14,22H,3-4,6-7,10-11H2,1H3/t12-,14+/m1/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone has a molecular weight of 388.42 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 58558137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).