(2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[7-methyl-2-(2,2,2-trifluoroethyl)-1,5,6,7-tetrahydrodiazepin-1-ium-3-yl]ethyl]pyrazol-4-yl]acetamide

C22H33F6N6O2+ — CID 169172690

IUPAC(2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[7-methyl-2-(2,2,2-trifluoroethyl)-1,5,6,7-tetrahydrodiazepin-1-ium-3-yl]ethyl]pyrazol-4-yl]acetamide
SMILESCOCC(C1=CCCC(C)[NH2+]N1CC(F)(F)F)n1cc(NC(=O)[C@@H](N)C2CCC(F)(F)CC2)c(F)n1
InChIInChI=1S/C22H32F6N6O2/c1-13-4-3-5-16(34(31-13)12-22(26,27)28)17(11-36-2)33-10-15(19(23)32-33)30-20(35)18(29)14-6-8-21(24,25)9-7-14/h5,10,13-14,17-18,31H,3-4,6-9,11-12,29H2,1-2H3,(H,30,35)/p+1/t13?,17?,18-/m0/s1
InChIKeyJTLJZVCMMQMABE-SYGMWZTRSA-O
MW527.53 g/mol
LogP2.71
Rot. Bonds8

About (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[7-methyl-2-(2,2,2-trifluoroethyl)-1,5,6,7-tetrahydrodiazepin-1-ium-3-yl]ethyl]pyrazol-4-yl]acetamide

(2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[7-methyl-2-(2,2,2-trifluoroethyl)-1,5,6,7-tetrahydrodiazepin-1-ium-3-yl]ethyl]pyrazol-4-yl]acetamide (PubChem CID 169172690) has the molecular formula C22H33F6N6O2+ and a molecular weight of 527.53 g/mol. Its IUPAC name is (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[7-methyl-2-(2,2,2-trifluoroethyl)-1,5,6,7-tetrahydrodiazepin-1-ium-3-yl]ethyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[7-methyl-2-(2,2,2-trifluoroethyl)-1,5,6,7-tetrahydrodiazepin-1-ium-3-yl]ethyl]pyrazol-4-yl]acetamide
PubChem CID169172690
Molecular FormulaC22H33F6N6O2+
Molecular Weight527.53 g/mol
Exact Mass527.26
IUPAC Name(2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[7-methyl-2-(2,2,2-trifluoroethyl)-1,5,6,7-tetrahydrodiazepin-1-ium-3-yl]ethyl]pyrazol-4-yl]acetamide
SMILESCOCC(C1=CCCC(C)[NH2+]N1CC(F)(F)F)n1cc(NC(=O)[C@@H](N)C2CCC(F)(F)CC2)c(F)n1
InChIInChI=1S/C22H32F6N6O2/c1-13-4-3-5-16(34(31-13)12-22(26,27)28)17(11-36-2)33-10-15(19(23)32-33)30-20(35)18(29)14-6-8-21(24,25)9-7-14/h5,10,13-14,17-18,31H,3-4,6-9,11-12,29H2,1-2H3,(H,30,35)/p+1/t13?,17?,18-/m0/s1
InChIKeyJTLJZVCMMQMABE-SYGMWZTRSA-O
XLogP2.71
TPSA102.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[7-methyl-2-(2,2,2-trifluoroethyl)-1,5,6,7-tetrahydrodiazepin-1-ium-3-yl]ethyl]pyrazol-4-yl]acetamide 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 (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[7-methyl-2-(2,2,2-trifluoroethyl)-1,5,6,7-tetrahydrodiazepin-1-ium-3-yl]ethyl]pyrazol-4-yl]acetamide?
The IUPAC name of (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[7-methyl-2-(2,2,2-trifluoroethyl)-1,5,6,7-tetrahydrodiazepin-1-ium-3-yl]ethyl]pyrazol-4-yl]acetamide (CID 169172690) is (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[7-methyl-2-(2,2,2-trifluoroethyl)-1,5,6,7-tetrahydrodiazepin-1-ium-3-yl]ethyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[7-methyl-2-(2,2,2-trifluoroethyl)-1,5,6,7-tetrahydrodiazepin-1-ium-3-yl]ethyl]pyrazol-4-yl]acetamide?
The canonical SMILES for (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[7-methyl-2-(2,2,2-trifluoroethyl)-1,5,6,7-tetrahydrodiazepin-1-ium-3-yl]ethyl]pyrazol-4-yl]acetamide is COCC(C1=CCCC(C)[NH2+]N1CC(F)(F)F)n1cc(NC(=O)[C@@H](N)C2CCC(F)(F)CC2)c(F)n1.
What is the InChIKey of (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[7-methyl-2-(2,2,2-trifluoroethyl)-1,5,6,7-tetrahydrodiazepin-1-ium-3-yl]ethyl]pyrazol-4-yl]acetamide?
The InChIKey is JTLJZVCMMQMABE-SYGMWZTRSA-O. The full InChI is InChI=1S/C22H32F6N6O2/c1-13-4-3-5-16(34(31-13)12-22(26,27)28)17(11-36-2)33-10-15(19(23)32-33)30-20(35)18(29)14-6-8-21(24,25)9-7-14/h5,10,13-14,17-18,31H,3-4,6-9,11-12,29H2,1-2H3,(H,30,35)/p+1/t13?,17?,18-/m0/s1.
What are the key properties of (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[7-methyl-2-(2,2,2-trifluoroethyl)-1,5,6,7-tetrahydrodiazepin-1-ium-3-yl]ethyl]pyrazol-4-yl]acetamide?
(2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[7-methyl-2-(2,2,2-trifluoroethyl)-1,5,6,7-tetrahydrodiazepin-1-ium-3-yl]ethyl]pyrazol-4-yl]acetamide has a molecular weight of 527.53 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[2-methoxy-1-[7-methyl-2-(2,2,2-trifluoroethyl)-1,5,6,7-tetrahydrodiazepin-1-ium-3-yl]ethyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 169172690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).