1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

C18H20F3N5O — CID 86678512

IUPAC1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCC[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H20F3N5O/c1-2-11-9-25(16(27)3-5-18(19,20)21)10-12(11)14-7-23-15-8-24-17-13(26(14)15)4-6-22-17/h4,6-8,11-12,22H,2-3,5,9-10H2,1H3/t11-,12+/m1/s1
InChIKeyKQNYJOINKWPTDZ-NEPJUHHUSA-N
MW379.39 g/mol
LogP3.51
Rot. Bonds4

About 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 86678512) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID86678512
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCC[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H20F3N5O/c1-2-11-9-25(16(27)3-5-18(19,20)21)10-12(11)14-7-23-15-8-24-17-13(26(14)15)4-6-22-17/h4,6-8,11-12,22H,2-3,5,9-10H2,1H3/t11-,12+/m1/s1
InChIKeyKQNYJOINKWPTDZ-NEPJUHHUSA-N
XLogP3.51
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

Upadacitinib
CID 58557659
8-cyclohexyl-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazine
CID 58010265
N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]cyclopropanecarboxamide
CID 136009585
3-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one
CID 58177327
N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]acetamide
CID 71463137
3-[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]-3-oxopropanenitrile
CID 49830716
2-cyclopropyl-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]acetamide
CID 136009345
3-[4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile
CID 50913772
2-methyl-1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one
CID 58293306
3-[9,9-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile
CID 58293312
1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one
CID 58293364
3-[4,4-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile
CID 58293395

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 86678512) is 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one is CC[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.
What is the InChIKey of 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is KQNYJOINKWPTDZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H20F3N5O/c1-2-11-9-25(16(27)3-5-18(19,20)21)10-12(11)14-7-23-15-8-24-17-13(26(14)15)4-6-22-17/h4,6-8,11-12,22H,2-3,5,9-10H2,1H3/t11-,12+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 379.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 86678512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).