(2R)-2-[(4S)-4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-1-ethyl-3-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl]-N-methyl-2-phenylacetamide

C28H34F2N4O — CID 24748750

IUPAC(2R)-2-[(4S)-4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-1-ethyl-3-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl]-N-methyl-2-phenylacetamide
SMILESCCn1nc(C)c2c1CCCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cc(F)c(C)c(F)c1
InChIInChI=1S/C28H34F2N4O/c1-5-34-25-12-9-15-33(27(28(35)31-4)21-10-7-6-8-11-21)24(26(25)19(3)32-34)14-13-20-16-22(29)18(2)23(30)17-20/h6-8,10-11,16-17,24,27H,5,9,12-15H2,1-4H3,(H,31,35)/t24-,27+/m0/s1
InChIKeyBJEYXQMLWATVMU-RPLLCQBOSA-N
MW480.60 g/mol
LogP5.21
Rot. Bonds7

About (2R)-2-[(4S)-4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-1-ethyl-3-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl]-N-methyl-2-phenylacetamide

(2R)-2-[(4S)-4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-1-ethyl-3-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl]-N-methyl-2-phenylacetamide (PubChem CID 24748750) has the molecular formula C28H34F2N4O and a molecular weight of 480.60 g/mol. Its IUPAC name is (2R)-2-[(4S)-4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-1-ethyl-3-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[(4S)-4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-1-ethyl-3-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl]-N-methyl-2-phenylacetamide
PubChem CID24748750
Molecular FormulaC28H34F2N4O
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name(2R)-2-[(4S)-4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-1-ethyl-3-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl]-N-methyl-2-phenylacetamide
SMILESCCn1nc(C)c2c1CCCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cc(F)c(C)c(F)c1
InChIInChI=1S/C28H34F2N4O/c1-5-34-25-12-9-15-33(27(28(35)31-4)21-10-7-6-8-11-21)24(26(25)19(3)32-34)14-13-20-16-22(29)18(2)23(30)17-20/h6-8,10-11,16-17,24,27H,5,9,12-15H2,1-4H3,(H,31,35)/t24-,27+/m0/s1
InChIKeyBJEYXQMLWATVMU-RPLLCQBOSA-N
XLogP5.21
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(4S)-4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-1-ethyl-3-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl]-N-methyl-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-1-ethyl-3-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl]-N-methyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[(4S)-4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-1-ethyl-3-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl]-N-methyl-2-phenylacetamide (CID 24748750) is (2R)-2-[(4S)-4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-1-ethyl-3-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl]-N-methyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[(4S)-4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-1-ethyl-3-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl]-N-methyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[(4S)-4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-1-ethyl-3-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl]-N-methyl-2-phenylacetamide is CCn1nc(C)c2c1CCCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cc(F)c(C)c(F)c1.
What is the InChIKey of (2R)-2-[(4S)-4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-1-ethyl-3-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl]-N-methyl-2-phenylacetamide?
The InChIKey is BJEYXQMLWATVMU-RPLLCQBOSA-N. The full InChI is InChI=1S/C28H34F2N4O/c1-5-34-25-12-9-15-33(27(28(35)31-4)21-10-7-6-8-11-21)24(26(25)19(3)32-34)14-13-20-16-22(29)18(2)23(30)17-20/h6-8,10-11,16-17,24,27H,5,9,12-15H2,1-4H3,(H,31,35)/t24-,27+/m0/s1.
What are the key properties of (2R)-2-[(4S)-4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-1-ethyl-3-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl]-N-methyl-2-phenylacetamide?
(2R)-2-[(4S)-4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-1-ethyl-3-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl]-N-methyl-2-phenylacetamide has a molecular weight of 480.60 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-1-ethyl-3-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 24748750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).