(3,3-difluoropyrrolidin-1-yl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone

C18H20F2N6O — CID 58558031

IUPAC(3,3-difluoropyrrolidin-1-yl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCC[C@@H](c2cnc3cnc4[nH]ccc4n23)C1)N1CCC(F)(F)C1
InChIInChI=1S/C18H20F2N6O/c19-18(20)4-7-25(11-18)17(27)24-6-1-2-12(10-24)14-8-22-15-9-23-16-13(26(14)15)3-5-21-16/h3,5,8-9,12,21H,1-2,4,6-7,10-11H2/t12-/m1/s1
InChIKeySFYPXHAOUCUVJI-GFCCVEGCSA-N
MW374.40 g/mol
LogP2.85
Rot. Bonds1

About (3,3-difluoropyrrolidin-1-yl)-[(3R)-3-(1,5,7,10-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)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone (PubChem CID 58558031) has the molecular formula C18H20F2N6O and a molecular weight of 374.40 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[(3R)-3-(1,5,7,10-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)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
PubChem CID58558031
Molecular FormulaC18H20F2N6O
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCC[C@@H](c2cnc3cnc4[nH]ccc4n23)C1)N1CCC(F)(F)C1
InChIInChI=1S/C18H20F2N6O/c19-18(20)4-7-25(11-18)17(27)24-6-1-2-12(10-24)14-8-22-15-9-23-16-13(26(14)15)3-5-21-16/h3,5,8-9,12,21H,1-2,4,6-7,10-11H2/t12-/m1/s1
InChIKeySFYPXHAOUCUVJI-GFCCVEGCSA-N
XLogP2.85
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3,3-difluoropyrrolidin-1-yl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(3R)-3-(1,5,7,10-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)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone (CID 58558031) is (3,3-difluoropyrrolidin-1-yl)-[(3R)-3-(1,5,7,10-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)-3-(1,5,7,10-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)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone is O=C(N1CCC[C@@H](c2cnc3cnc4[nH]ccc4n23)C1)N1CCC(F)(F)C1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone?
The InChIKey is SFYPXHAOUCUVJI-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20F2N6O/c19-18(20)4-7-25(11-18)17(27)24-6-1-2-12(10-24)14-8-22-15-9-23-16-13(26(14)15)3-5-21-16/h3,5,8-9,12,21H,1-2,4,6-7,10-11H2/t12-/m1/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(3R)-3-(1,5,7,10-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)-3-(1,5,7,10-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 374.40 g/mol, XLogP of 2.85, 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)-3-(1,5,7,10-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 58558031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).