N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-(1H-pyrazol-5-ylmethyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

C22H29ClF4N6O4 — CID 168917339

IUPACN-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-(1H-pyrazol-5-ylmethyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NN(Cc1ccn[nH]1)C(=O)[C@H](F)Cl)C2(C)C
InChIInChI=1S/C22H29ClF4N6O4/c1-20(2,3)14(29-19(37)22(25,26)27)17(35)32-9-11-12(21(11,4)5)13(32)16(34)31-33(18(36)15(23)24)8-10-6-7-28-30-10/h6-7,11-15H,8-9H2,1-5H3,(H,28,30)(H,29,37)(H,31,34)/t11-,12-,13-,14+,15-/m0/s1
InChIKeyQVHPCTSIDXDOQK-LXFSFDBISA-N
MW552.96 g/mol
LogP1.88
Rot. Bonds6

About N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-(1H-pyrazol-5-ylmethyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-(1H-pyrazol-5-ylmethyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 168917339) has the molecular formula C22H29ClF4N6O4 and a molecular weight of 552.96 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-(1H-pyrazol-5-ylmethyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-(1H-pyrazol-5-ylmethyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID168917339
Molecular FormulaC22H29ClF4N6O4
Molecular Weight552.96 g/mol
Exact Mass552.19
IUPAC NameN-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-(1H-pyrazol-5-ylmethyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NN(Cc1ccn[nH]1)C(=O)[C@H](F)Cl)C2(C)C
InChIInChI=1S/C22H29ClF4N6O4/c1-20(2,3)14(29-19(37)22(25,26)27)17(35)32-9-11-12(21(11,4)5)13(32)16(34)31-33(18(36)15(23)24)8-10-6-7-28-30-10/h6-7,11-15H,8-9H2,1-5H3,(H,28,30)(H,29,37)(H,31,34)/t11-,12-,13-,14+,15-/m0/s1
InChIKeyQVHPCTSIDXDOQK-LXFSFDBISA-N
XLogP1.88
TPSA127.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.96
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-(1H-pyrazol-5-ylmethyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide 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 N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-(1H-pyrazol-5-ylmethyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-(1H-pyrazol-5-ylmethyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (CID 168917339) is N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-(1H-pyrazol-5-ylmethyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-(1H-pyrazol-5-ylmethyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-(1H-pyrazol-5-ylmethyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NN(Cc1ccn[nH]1)C(=O)[C@H](F)Cl)C2(C)C.
What is the InChIKey of N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-(1H-pyrazol-5-ylmethyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is QVHPCTSIDXDOQK-LXFSFDBISA-N. The full InChI is InChI=1S/C22H29ClF4N6O4/c1-20(2,3)14(29-19(37)22(25,26)27)17(35)32-9-11-12(21(11,4)5)13(32)16(34)31-33(18(36)15(23)24)8-10-6-7-28-30-10/h6-7,11-15H,8-9H2,1-5H3,(H,28,30)(H,29,37)(H,31,34)/t11-,12-,13-,14+,15-/m0/s1.
What are the key properties of N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-(1H-pyrazol-5-ylmethyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-(1H-pyrazol-5-ylmethyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 552.96 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1R,2S,5S)-2-[[[(2R)-2-chloro-2-fluoroacetyl]-(1H-pyrazol-5-ylmethyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 168917339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).