(3R,4R)-N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide

C20H19F2N7O — CID 137466135

IUPAC(3R,4R)-N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)Nc2ccc(F)cc2F)C[C@@H]1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C20H19F2N7O/c1-11-5-7-28(20(30)25-15-3-2-12(21)8-14(15)22)10-13(11)19-27-26-17-9-24-18-16(29(17)19)4-6-23-18/h2-4,6,8-9,11,13,23H,5,7,10H2,1H3,(H,25,30)/t11-,13+/m1/s1
InChIKeyHFSOXDFNEJTBLI-YPMHNXCESA-N
MW411.42 g/mol
LogP3.54
Rot. Bonds2

About (3R,4R)-N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide

(3R,4R)-N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide (PubChem CID 137466135) has the molecular formula C20H19F2N7O and a molecular weight of 411.42 g/mol. Its IUPAC name is (3R,4R)-N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide
PubChem CID137466135
Molecular FormulaC20H19F2N7O
Molecular Weight411.42 g/mol
Exact Mass411.16
IUPAC Name(3R,4R)-N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)Nc2ccc(F)cc2F)C[C@@H]1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C20H19F2N7O/c1-11-5-7-28(20(30)25-15-3-2-12(21)8-14(15)22)10-13(11)19-27-26-17-9-24-18-16(29(17)19)4-6-23-18/h2-4,6,8-9,11,13,23H,5,7,10H2,1H3,(H,25,30)/t11-,13+/m1/s1
InChIKeyHFSOXDFNEJTBLI-YPMHNXCESA-N
XLogP3.54
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide with MolForge

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Related Compounds

N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide
CID 140572433
acetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 136994758
[(3R,4R)-4-[[2,6-difluoro-3-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]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]-(2,4-difluorophenyl)methanone
CID 129131028
[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]-morpholin-4-ylmethanone
CID 123273203
N-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxamide
CID 60819455
N-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide
CID 137037738
[(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]-[(2R)-oxan-2-yl]methanone
CID 58558119
[(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]-pyrazin-2-ylmethanone;[(3S,4S)-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]-pyrazin-2-ylmethanone
CID 159933139
3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen
CID 143911881
1-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 123203516
1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16770140
N-(2,4-difluorophenyl)-4-(4-fluorobenzoyl)piperidine-1-carboxamide
CID 24761982

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide?
The IUPAC name of (3R,4R)-N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide (CID 137466135) is (3R,4R)-N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide?
The canonical SMILES for (3R,4R)-N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide is C[C@@H]1CCN(C(=O)Nc2ccc(F)cc2F)C[C@@H]1c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of (3R,4R)-N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide?
The InChIKey is HFSOXDFNEJTBLI-YPMHNXCESA-N. The full InChI is InChI=1S/C20H19F2N7O/c1-11-5-7-28(20(30)25-15-3-2-12(21)8-14(15)22)10-13(11)19-27-26-17-9-24-18-16(29(17)19)4-6-23-18/h2-4,6,8-9,11,13,23H,5,7,10H2,1H3,(H,25,30)/t11-,13+/m1/s1.
What are the key properties of (3R,4R)-N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide?
(3R,4R)-N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide has a molecular weight of 411.42 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide is sourced from PubChem (CID 137466135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).